5-oxo-2-phenyl-1-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 123969
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1(C(N(C(=O)C1)C(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccccc1)C(C)C
• InChI: InChI=1S/C14H17NO3/c1-9(2)15-12(16)8-11(14(17)18)13(15)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,17,18)
• InChIKey: LURNCVQHNOOYJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-2-phenyl-1-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 1-isopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162218322
• PubChem CID: 12735546

CALCULATED PROPERTIES

• Acid pKa: 4.4467797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.491754
• LogD (pH = 7.4): -1.2711656
• Log P: 1.5803419
• Molar Refractivity: 66.6907 cm^3
• Polarizability: 26.05913 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true