(2S)-4-oxopyrrolidine-2-carboxylic acid

• ChemBase ID: 810534
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: N1CC(=O)C[C@H]1C(=O)O
• Canonical SMILES: O=C1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)/t4-/m0/s1
• InChIKey: HFXAFXVXPMUQCQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-oxopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 4-oxoproline
• Synonyms: 4-OXO-PROLINE

Database IDs

• CAS Number: 2002-02-0

CALCULATED PROPERTIES

• Acid pKa: 2.4809406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1333897
• LogD (pH = 7.4): -3.7075317
• Log P: -3.1207683
• Molar Refractivity: 28.2993 cm^3
• Polarizability: 11.45213 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%