2-(2-oxopiperidin-1-yl)propanoic acid

• ChemBase ID: 262268
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1(C(=O)CCCC1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CCCCC1=O)C
• InChI: InChI=1S/C8H13NO3/c1-6(8(11)12)9-5-3-2-4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: YHEDRPWAMWYZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-oxopiperidin-1-yl)propanoic acid
• Synonyms: 2-(2-oxopiperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD08700405
• PubChem SID: 164318178
• PubChem CID: 23245352

CALCULATED PROPERTIES

• Acid pKa: 4.0019274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3722531
• LogD (pH = 7.4): -3.0225832
• Log P: 0.13538298
• Molar Refractivity: 42.3341 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 0.508

Product Information

• Purity: 95%