5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 24706
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: C1(C(=O)O)CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)C(=O)O
• InChI: InChI=1S/C5H7NO3/c7-4-1-3(2-6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)
• InChIKey: GZVHQYZRBCSHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-3-pyrrolidinecarboxylic acid; 5-Oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 7268-43-1
• MDL Number: MFCD05864580
• PubChem SID: 160988013
• PubChem CID: 16785136

CALCULATED PROPERTIES

• Acid pKa: 4.015236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6958175
• LogD (pH = 7.4): -4.3512235
• Log P: -1.2009573
• Molar Refractivity: 28.3438 cm^3
• Polarizability: 11.10192 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Partition Coefficient: -1.397
• Hydrophobicity(logP): -0.82

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%