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

• ChemBase ID: 14531
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1(C(=O)CCC1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CCCC1=O)C
• InChI: InChI=1S/C7H11NO3/c1-5(7(10)11)8-4-2-3-6(8)9/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: SDWWBSPLLLYOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopyrrolidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(2-oxopyrrolidin-1-yl)propanoic acid
• Synonyms: 2-(2-Oxo-pyrrolidin-1-yl)-propionic acid; 2-(2-oxopyrrolidin-1-yl)propanoic acid

Database IDs

• CAS Number: 67118-32-5
• MDL Number: MFCD05237228
• PubChem SID: 160977838
• PubChem CID: 3018702

CALCULATED PROPERTIES

• Acid pKa: 3.8974745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9173179
• LogD (pH = 7.4): -3.5240812
• Log P: -0.30918568
• Molar Refractivity: 37.7331 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false