1-(diphenylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 123032
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c20-16-11-15(18(21)22)12-19(16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,21,22)
• InChIKey: LXKWYTKIUHCPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(diphenylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162217385
• PubChem CID: 4533984

CALCULATED PROPERTIES

• Acid pKa: 4.3791237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3805541
• LogD (pH = 7.4): -0.3725758
• Log P: 2.5314322
• Molar Refractivity: 82.1359 cm^3
• Polarizability: 31.953276 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true