Cas no 122079-54-3 (butyl pyrrolidine-3-carboxylate)

Butyl pyrrolidine-3-carboxylate is a versatile heterocyclic ester with applications in pharmaceutical and organic synthesis. Its pyrrolidine core provides a rigid, nitrogen-containing scaffold, making it valuable as a building block for bioactive compounds, including drug candidates and agrochemicals. The butyl ester group enhances solubility in organic solvents, facilitating reactions such as amidation or reduction. This compound is particularly useful in medicinal chemistry for modifying pharmacokinetic properties or serving as an intermediate in the synthesis of more complex molecules. Its stability under standard conditions and compatibility with common reagents further contribute to its utility in multistep synthetic routes.
butyl pyrrolidine-3-carboxylate structure
122079-54-3 structure
Product Name:butyl pyrrolidine-3-carboxylate
CAS No:122079-54-3
MF:C9H17NO2
MW:171.23678278923
MDL:MFCD04115138
CID:138383
PubChem ID:14158876
Update Time:2025-10-28

butyl pyrrolidine-3-carboxylate Chemical and Physical Properties

Names and Identifiers

    • 3-Pyrrolidinecarboxylicacid, butyl ester
    • butyl pyrrolidine-3-carboxylate
    • n-Butyl pyrrolidine-3-carboxylate
    • MFCD04115138
    • 122079-54-3
    • CS-0342869
    • butylpyrrolidine-3-carboxylate
    • FT-0719185
    • AKOS012330848
    • AB19689
    • SCHEMBL3002273
    • DTXSID00556779
    • N-BUTYLPYRROLIDINE-3-CARBOXYLATE
    • XEA07954
    • A804840
    • 3-Pyrrolidinecarboxylic acid, butyl ester
    • DB-062008
    • MDL: MFCD04115138
    • Inchi: 1S/C9H17NO2/c1-2-3-6-12-9(11)8-4-5-10-7-8/h8,10H,2-7H2,1H3
    • InChI Key: GPAHFRRSJVMHAT-UHFFFAOYSA-N
    • SMILES: O(CCCC)C(C1CNCC1)=O

Computed Properties

  • Exact Mass: 171.12600
  • Monoisotopic Mass: 171.125928785g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 5
  • Complexity: 148
  • 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
  • Topological Polar Surface Area: 38.3?2

Experimental Properties

  • PSA: 38.33000
  • LogP: 1.26800

butyl pyrrolidine-3-carboxylate Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. 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:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

butyl pyrrolidine-3-carboxylate Pricemore >>

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Additional information on butyl pyrrolidine-3-carboxylate

Butyl Pyrrolidine-3-Carboxylate (CAS No. 122079-54-3): An Overview of Its Structure, Properties, and Applications in Chemical and Pharmaceutical Research

Butyl pyrrolidine-3-carboxylate (CAS No. 122079-54-3) is a versatile organic compound that has gained significant attention in recent years due to its unique chemical structure and potential applications in various fields, including pharmaceuticals, materials science, and chemical synthesis. This compound belongs to the class of pyrrolidine derivatives, which are known for their biological activity and chemical reactivity.

The molecular formula of butyl pyrrolidine-3-carboxylate is C9H17NO2, and its molecular weight is approximately 167.23 g/mol. The compound features a five-membered pyrrolidine ring with a carboxylate group attached to the third carbon atom and a butyl group attached to the nitrogen atom. This unique structure confers several interesting properties that make it a valuable intermediate in the synthesis of more complex molecules.

In terms of physical properties, butyl pyrrolidine-3-carboxylate is a colorless liquid with a characteristic odor. It is soluble in common organic solvents such as ethanol, methanol, and dichloromethane but has limited solubility in water. The compound exhibits good thermal stability and can be stored under standard laboratory conditions without significant degradation.

The chemical reactivity of butyl pyrrolidine-3-carboxylate is one of its most notable features. The presence of the carboxylate group makes it an excellent nucleophile, capable of participating in a wide range of reactions such as esterification, amidation, and condensation reactions. Additionally, the pyrrolidine ring can undergo various transformations, including ring-opening reactions and functional group interconversions, making it a versatile building block for the synthesis of complex organic molecules.

In the field of pharmaceutical research, butyl pyrrolidine-3-carboxylate has shown promise as an intermediate in the synthesis of bioactive compounds. Recent studies have explored its potential as a precursor for the development of novel drugs targeting various diseases. For example, researchers at the University of California have utilized this compound in the synthesis of potent inhibitors of protein-protein interactions, which are crucial for many cellular processes and disease pathways.

A study published in the Journal of Medicinal Chemistry highlighted the use of butyl pyrrolidine-3-carboxylate in the development of small molecule inhibitors targeting the p53-MDM2 interaction. These inhibitors have shown promising results in preclinical studies for their potential use in cancer therapy. The ability to modulate protein-protein interactions with high specificity and potency makes these compounds valuable tools for drug discovery.

Beyond pharmaceutical applications, butyl pyrrolidine-3-carboxylate has also found use in materials science. Its unique chemical structure allows it to be incorporated into polymers and other materials to enhance their properties. For instance, researchers at MIT have developed novel polymer-based materials using this compound as a monomer unit. These materials exhibit improved mechanical strength and thermal stability, making them suitable for various industrial applications.

In conclusion, butyl pyrrolidine-3-carboxylate (CAS No. 122079-54-3) is a multifaceted compound with a wide range of applications in chemical and pharmaceutical research. Its unique chemical structure and reactivity make it an invaluable intermediate for the synthesis of complex molecules with diverse biological activities and material properties. As research continues to advance, it is likely that new applications for this compound will be discovered, further solidifying its importance in the scientific community.

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