1-benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52595
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: [C@H]1(CC(=O)CN1C(=O)OCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC(=O)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H15NO5/c1-19-13(17)12-7-11(16)8-15(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3/t12-/m0/s1
• InChIKey: XRFKZAWVKVORNI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-L-Benzyl 2-methyl 4-oxopyrrolidine-1,2-dicarboxyl

Database IDs

• CAS Number: 16217-15-5
• MDL Number: MFCD09608116
• PubChem SID: 162057358
• PubChem CID: 11594288

CALCULATED PROPERTIES

• Acid pKa: 15.292328
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3426123
• LogD (pH = 7.4): 1.3426123
• Log P: 1.3426123
• Molar Refractivity: 68.8705 cm^3
• Polarizability: 27.143976 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%