Cas no 1344255-96-4 (methyl 3-amino-3-(oxan-3-yl)propanoate)

Methyl 3-amino-3-(oxan-3-yl)propanoate is a chiral β-amino ester derivative featuring a tetrahydropyran (oxane) substituent. This compound is of interest in organic synthesis and medicinal chemistry due to its versatile reactivity, serving as a building block for the preparation of more complex heterocyclic and peptidomimetic structures. The presence of both amino and ester functional groups allows for further derivatization, while the oxan-3-yl moiety contributes to stereochemical control in asymmetric synthesis. Its stable crystalline form ensures ease of handling and storage. The compound is particularly valuable in pharmaceutical research for the development of bioactive molecules with potential applications in drug discovery and agrochemicals.
methyl 3-amino-3-(oxan-3-yl)propanoate structure
1344255-96-4 structure
Product Name:methyl 3-amino-3-(oxan-3-yl)propanoate
CAS No:1344255-96-4
MF:C9H17NO3
MW:187.236182928085
MDL:MFCD18877118
CID:5607282
PubChem ID:63737190
Update Time:2025-05-24

methyl 3-amino-3-(oxan-3-yl)propanoate Chemical and Physical Properties

Names and Identifiers

    • 2H-Pyran-3-propanoic acid, β-aminotetrahydro-, methyl ester
    • AKOS013048028
    • EN300-817145
    • 1344255-96-4
    • methyl 3-amino-3-(oxan-3-yl)propanoate
    • CS-0347390
    • Methyl 3-amino-3-(tetrahydro-2h-pyran-3-yl)propanoate
    • MDL: MFCD18877118
    • Inchi: 1S/C9H17NO3/c1-12-9(11)5-8(10)7-3-2-4-13-6-7/h7-8H,2-6,10H2,1H3
    • InChI Key: QIDZJOZCNORSGW-UHFFFAOYSA-N
    • SMILES: C1OCCCC1C(N)CC(OC)=O

Computed Properties

  • Exact Mass: 187.12084340g/mol
  • Monoisotopic Mass: 187.12084340g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 13
  • Rotatable Bond Count: 4
  • Complexity: 172
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: -0.2
  • Topological Polar Surface Area: 61.6?2

Experimental Properties

  • Density: 1.080±0.06 g/cm3(Predicted)
  • Boiling Point: 286.3±15.0 °C(Predicted)
  • pka: 8.46±0.33(Predicted)

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Additional information on methyl 3-amino-3-(oxan-3-yl)propanoate

Introduction to Methyl 3-amino-3-(oxan-3-yl)propanoate (CAS No. 1344255-96-4)

Methyl 3-amino-3-(oxan-3-yl)propanoate, identified by its Chemical Abstracts Service (CAS) number 1344255-96-4, is a compound of significant interest in the field of chemical and pharmaceutical research. This compound, featuring a unique structure that combines an amino group with an oxane ring, has garnered attention for its potential applications in various biochemical pathways and drug development processes.

The molecular structure of methyl 3-amino-3-(oxan-3-yl)propanoate consists of a propanoate ester moiety linked to an oxan ring, which is a five-membered cyclic ether. This configuration imparts specific chemical properties that make it a valuable intermediate in synthetic chemistry. The presence of both an amino group and an ester function provides multiple reactive sites, enabling diverse chemical modifications and functionalizations. These features are particularly advantageous in the design of novel compounds for therapeutic purposes.

In recent years, there has been growing interest in the development of compounds that can modulate biological pathways associated with neurological disorders, inflammation, and metabolic diseases. The structural motifs present in methyl 3-amino-3-(oxan-3-yl)propanoate suggest potential interactions with biological targets such as enzymes and receptors. For instance, the amino group can engage in hydrogen bonding interactions, while the oxane ring can mimic the conformational flexibility of natural biomolecules. These characteristics make it a promising candidate for further investigation in medicinal chemistry.

One of the most compelling aspects of methyl 3-amino-3-(oxan-3-yl)propanoate is its role as a building block in the synthesis of more complex molecules. Researchers have utilized this compound to develop derivatives with enhanced pharmacological properties. For example, modifications at the amino group can lead to the formation of amides or sulfonamides, which are common pharmacophores in drug molecules. Similarly, alterations around the ester moiety can introduce new functionalities that influence solubility and metabolic stability.

The pharmaceutical industry has been particularly interested in exploring the potential of methyl 3-amino-3-(oxan-3-yl)propanoate as a precursor for drug candidates. Several studies have demonstrated its utility in generating compounds with anti-inflammatory and analgesic effects. These findings are supported by computational modeling studies that predict favorable binding interactions between derivatives of this compound and target proteins involved in disease pathways. Such predictions provide a rational basis for experimental synthesis and testing.

Moreover, the agrochemical sector has also shown interest in methyl 3-amino-3-(oxan-3-yl)propanoate due to its potential as a precursor for herbicides and pesticides. The structural features of this compound allow for modifications that can enhance its bioactivity against plant pathogens or pests. By leveraging its unique chemical properties, researchers aim to develop environmentally friendly alternatives to existing agrochemicals while maintaining or improving their efficacy.

The synthesis of methyl 3-amino-3-(oxan-3-yl)propanoate presents several challenges due to its complex structure. However, advances in synthetic methodologies have made it more accessible than ever before. Modern techniques such as catalytic hydrogenation and asymmetric synthesis have enabled the efficient production of this compound on a laboratory scale. These improvements have opened up new avenues for research and development, allowing scientists to explore its full potential more effectively.

In conclusion, methyl 3-amino-3-(oxan-3-yl)propanoate (CAS No. 1344255-96-4) is a versatile compound with significant applications in pharmaceuticals and agrochemicals. Its unique structural features make it a valuable intermediate for synthesizing novel bioactive molecules. As research continues to uncover new uses for this compound, its importance in chemical and biological sciences is likely to grow further. The ongoing development of innovative synthetic strategies will continue to enhance its accessibility and utility across various fields.

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