1-cyclopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 123970
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C1(C(N(C(=O)C1)C1CC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccccc1)C1CC1
• InChI: InChI=1S/C14H15NO3/c16-12-8-11(14(17)18)13(15(12)10-6-7-10)9-4-2-1-3-5-9/h1-5,10-11,13H,6-8H2,(H,17,18)
• InChIKey: DFDYQFDORBLAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-cyclopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
• Synonyms: 1-cyclopropyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162218323
• PubChem CID: 49651935

CALCULATED PROPERTIES

• Acid pKa: 4.315755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06271105
• LogD (pH = 7.4): -1.678944
• Log P: 1.2725235
• Molar Refractivity: 64.7345 cm^3
• Polarizability: 25.338879 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-8208

Isomers (6:1)