Cas no 57611-47-9 (1-Benzyl-3-(methoxycarbonyl)-4-piperidone)

1-Benzyl-3-(methoxycarbonyl)-4-piperidone is a versatile intermediate in organic synthesis, particularly valuable in the preparation of pharmaceuticals and fine chemicals. Its piperidone scaffold serves as a key building block for the development of bioactive compounds, including potential central nervous system (CNS) agents. The benzyl and methoxycarbonyl substituents enhance its reactivity, enabling selective functionalization at multiple sites. This compound exhibits high purity and stability under standard storage conditions, making it suitable for demanding synthetic applications. Its well-defined structure allows for precise control in multi-step reactions, contributing to efficient and reproducible synthesis pathways. Researchers favor this derivative for its balance of reactivity and manipulability in complex molecular constructions.
1-Benzyl-3-(methoxycarbonyl)-4-piperidone structure
57611-47-9 structure
Product Name:1-Benzyl-3-(methoxycarbonyl)-4-piperidone
CAS No:57611-47-9
MF:C14H17NO3
MW:247.289684057236
MDL:MFCD00044754
CID:366583
PubChem ID:107480
Update Time:2025-06-08

1-Benzyl-3-(methoxycarbonyl)-4-piperidone Chemical and Physical Properties

Names and Identifiers

    • 1-Benzyl-3-methoxycarbonyl-4-piperidone
    • 1-Benzyl-3-(methoxycarbonyl)-4-piperidone
    • 3-Piperidinecarboxylicacid, 4-oxo-1-(phenylmethyl)-, methyl ester
    • METHYL 1-BENZYL-4-OXOPIPERIDINE-3-CARBOXYLATE
    • N-Benzyl-4-oxonipecotic acid methyl ester
    • 1-Benzyl-4-oxopiperidine-3-carboxylic acid methyl ester
    • Methyl 1-benzyl-4-oxonipecotate
    • N-Benzyl-3-methoxycarbonyl-4-piperidone
    • 1-benzyl-3-carbomethoxy-4-piperidone
    • CCG-43030
    • Methyl-1-benzyl-4-oxo-3-piperidine carboxylate
    • MFCD00044754
    • SR-01000632984-1
    • SCHEMBL1339973
    • DB-005078
    • BRD-A79175228-001-01-7
    • 3-Piperidinecarboxylic acid, 4-oxo-1-(phenylmethyl)-, methyl ester
    • AB1168
    • PHTILULPLFUXPS-UHFFFAOYSA-N
    • IDI1_016763
    • AB01331867-02
    • BBL028004
    • 1-benzyl-4oxo-piperidine-3-carboxylic acid methyl ester
    • LCZC1677
    • 3-Pyridinecarboxylic acid, 1,2,5,6-tetrahydro-4-hydroxy-1-(phenylmethyl)-, methyl ester
    • Methyl 1-Benzyl-4-oxo-3-piperidinecarboxylate
    • Oprea1_029431
    • NCGC00339295-01
    • Maybridge3_005376
    • Methyl1-benzyl-4-oxopiperidine-3-carboxylate
    • AKOS005203001
    • A831521
    • NS00124354
    • 1-BENZYL-4-OXO-PIPERIDINE-3-CARBOXYLIC ACID METHYL ESTER
    • STK709190
    • UNII-A3J5GO5I1T
    • HMS1446E08
    • 57611-47-9
    • A3J5GO5I1T
    • 4-Oxo-1-(phenylmethyl)-3-piperidinecarboxylic Acid Methyl Ester; 1-Benzyl-4-oxo-nipecotic Acid Methyl Ester; 1-Benzyl-4-oxopiperidine-3-carboxylic Acid Methyl Ester; Methyl 1-Benzyl-4-oxo-3-piperidinecarboxylate;
    • rac-1-benzyl-4-oxo-piperidine-3-carboxylic acid methyl ester
    • J-522647
    • DS-15177
    • DTXSID10276037
    • MDL: MFCD00044754
    • Inchi: InChI=1S/C14H17NO3/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3
    • InChI Key: PHTILULPLFUXPS-UHFFFAOYSA-N
    • SMILES: O=C1C(C(OC)=O)CN(CC2=CC=CC=C2)CC1

Computed Properties

  • Exact Mass: 247.12100
  • Monoisotopic Mass: 247.12084340g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 18
  • Rotatable Bond Count: 4
  • Complexity: 310
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.3
  • Topological Polar Surface Area: 46.6?2

Experimental Properties

  • Color/Form: Yellow solid
  • Density: 1.177
  • Melting Point: 182 oC
  • Boiling Point: 366°C at 760 mmHg
  • Flash Point: 175.2°C
  • Refractive Index: 1.549
  • Solubility: Chloroform (Slightly), Methanol (Slightly)
  • PSA: 46.61000
  • LogP: 1.18850

1-Benzyl-3-(methoxycarbonyl)-4-piperidone Security Information

1-Benzyl-3-(methoxycarbonyl)-4-piperidone Customs Data

  • HS CODE:2933399090
  • Customs Data:

    China Customs Code:

    2933399090

    Overview:

    2933399090. Other compounds with non fused pyridine rings in structure. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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1-Benzyl-3-(methoxycarbonyl)-4-piperidone Production Method

1-Benzyl-3-(methoxycarbonyl)-4-piperidone Related Literature

Additional information on 1-Benzyl-3-(methoxycarbonyl)-4-piperidone

Professional Introduction to Compound with CAS No. 57611-47-9 and Product Name: 1-Benzyl-3-(methoxycarbonyl)-4-piperidone

The compound identified by the CAS number 57611-47-9 and the product name 1-Benzyl-3-(methoxycarbonyl)-4-piperidone represents a significant area of interest in the field of pharmaceutical chemistry and medicinal biology. This compound, featuring a piperidone core structure, has garnered attention due to its versatile pharmacological properties and potential applications in drug discovery. The presence of both a benzyl group and a methoxycarbonyl moiety in its molecular framework suggests unique interactions with biological targets, making it a valuable candidate for further exploration.

In recent years, the development of novel therapeutic agents has been heavily influenced by the design of molecules that can modulate biological pathways with high specificity and efficacy. The structure of 1-Benzyl-3-(methoxycarbonyl)-4-piperidone aligns well with this trend, as it incorporates functional groups that are known to enhance binding affinity and metabolic stability. This compound has been studied in various contexts, including its potential role as an intermediate in the synthesis of more complex pharmacophores.

One of the most compelling aspects of this compound is its structural similarity to known bioactive molecules. The piperidone scaffold is a common feature in many pharmacologically relevant compounds, often serving as a core structure that interacts with enzymes and receptors. The benzyl group and the methoxycarbonyl group further modify this core, potentially enhancing its interaction with biological targets while minimizing off-target effects. Such modifications are critical in the development of drugs that exhibit high selectivity and low toxicity.

Recent studies have begun to explore the pharmacological potential of derivatives of 1-Benzyl-3-(methoxycarbonyl)-4-piperidone. These investigations have revealed promising results in several therapeutic areas, including anti-inflammatory, analgesic, and neuroprotective applications. The compound's ability to interact with specific biological pathways has been demonstrated through both in vitro and in vivo studies, suggesting its utility as a lead compound for further drug development.

The synthesis of 1-Benzyl-3-(methoxycarbonyl)-4-piperidone involves multi-step organic reactions that highlight the compound's synthetic accessibility. The methoxycarbonyl group, for instance, can be introduced through esterification reactions, while the benzyl group can be incorporated via cross-coupling reactions such as Suzuki or Buchwald-Hartwig couplings. These synthetic strategies not only facilitate the production of the compound but also allow for easy modification of its structure, enabling the exploration of various analogs with tailored pharmacological properties.

The chemical stability of 1-Benzyl-3-(methoxycarbonyl)-4-piperidone is another important consideration in its potential application as a pharmaceutical intermediate. The methoxycarbonyl group, while providing enhanced binding interactions, also necessitates careful handling to prevent hydrolysis under certain conditions. However, when stored under appropriate conditions, such as in anhydrous solvents at controlled temperatures, the compound remains stable and suitable for further chemical manipulation.

In conclusion, 1-Benzyl-3-(methoxycarbonyl)-4-piperidone (CAS No. 57611-47-9) represents a promising candidate for drug discovery due to its unique structural features and demonstrated pharmacological activity. Its synthesis is feasible through well-established organic chemistry methods, and its stability under appropriate conditions makes it suitable for further exploration as an intermediate in pharmaceutical development. As research continues to uncover new applications for this compound and its derivatives, it is likely to play an increasingly important role in the development of novel therapeutic agents.

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