tert-butyl (2R)-4-oxo-2-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 92443
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1([C@@H](c2ccccc2)CC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CN([C@H](C1)c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-10-12(17)9-13(16)11-7-5-4-6-8-11/h4-8,13H,9-10H2,1-3H3/t13-/m1/s1
• InChIKey: RDNNEKXIEMELDH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-4-oxo-2-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-4-oxo-2-phenylpyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (2R)-2-Phenyl-4-oxopyrrolidine-1-carboxylate; (2R)-2-Phenyl-4-oxopyrrolidine, N-BOC protected 97%

Database IDs

• MDL Number: MFCD08056348
• PubChem SID: 162079141
• PubChem CID: 24813650

CALCULATED PROPERTIES

• Acid pKa: 18.083773
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6205053
• LogD (pH = 7.4): 2.6205053
• Log P: 2.6205053
• Molar Refractivity: 71.7473 cm^3
• Polarizability: 28.146873 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true