methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate

• ChemBase ID: 116529
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: C1(C(=O)NCC1c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)NCC1c1ccccc1
• InChI: InChI=1S/C12H13NO3/c1-16-12(15)10-9(7-13-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3,(H,13,14)
• InChIKey: BVVGHABCKLTFML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
• Synonyms: methyl 2-oxo-4-phenylpyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD01951854
• PubChem SID: 162102173
• PubChem CID: 658845

CALCULATED PROPERTIES

• Acid pKa: 11.536703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0330734
• LogD (pH = 7.4): 1.0330423
• Log P: 0.79974043
• Molar Refractivity: 57.8853 cm^3
• Polarizability: 22.637524 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.512

Product Information

• Purity: 95+%