2-oxo-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 37489
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C1(=O)C(C(CN1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1C(=O)NCC1c1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10-9(11(14)15)8(6-12-10)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,12,13)(H,14,15)
• InChIKey: UOQRZCNCICUPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77519-55-2
• MDL Number: MFCD00034391
• PubChem SID: 161000796
• PubChem CID: 2836868

CALCULATED PROPERTIES

• Acid pKa: 3.9512925
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9024513
• LogD (pH = 7.4): -2.5324912
• Log P: 0.6538464
• Molar Refractivity: 53.1162 cm^3
• Polarizability: 20.558327 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C11H11NO3

DETAILS

Sigma Aldrich - CBR00069

Other Notes
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Legal Information
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