5-oxo-1-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 14480
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10-6-8(11(14)15)7-12(10)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15)
• InChIKey: GHTSPNBSVDWGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-phenylpyrrolidine-3-carboxylic acid; 5-Oxo-1-phenyl-pyrrolidine-3-carboxylic acid; 2-Oxo-1-phenylpyrrolidine-4-carboxylic acid

Database IDs

• CAS Number: 39629-86-2
• MDL Number: MFCD00207656
• PubChem SID: 160977787
• PubChem CID: 2737107

CALCULATED PROPERTIES

• Acid pKa: 4.1216874
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7123848
• LogD (pH = 7.4): -2.4045038
• Log P: 0.6806772
• Molar Refractivity: 53.0181 cm^3
• Polarizability: 20.54769 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Partition Coefficient: 0.454
• Hydrophobicity(logP): 1.721

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%