2-(2-oxo-4-phenylpyrrolidin-1-yl)acetic acid

• ChemBase ID: 15195
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(c2ccccc2)CN(C(=O)C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-6-10(7-13(11)8-12(15)16)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
• InChIKey: IBYVEHXQCORQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxo-4-phenylpyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (2-oxo-4-phenylpyrrolidin-1-yl)acetic acid
• Synonyms: (2-Oxo-4-phenyl-pyrrolidin-1-yl)-acetic acid; (2-oxo-4-phenylpyrrolidin-1-yl)acetic acid

Database IDs

• CAS Number: 67118-34-7
• MDL Number: MFCD00453675
• PubChem SID: 160978502
• PubChem CID: 2834094

CALCULATED PROPERTIES

• Acid pKa: 3.99052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8977597
• LogD (pH = 7.4): -2.543656
• Log P: 0.6208269
• Molar Refractivity: 57.8058 cm^3
• Polarizability: 22.390924 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false