methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 804689
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C[C@H](CC1=O)C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C13H15NO3/c1-17-13(16)11-7-12(15)14(9-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
• InChIKey: WTRWSSDZHQOPJI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
• Synonyms: (S)-1-BENZYL-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 428518-44-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8930859
• LogD (pH = 7.4): 0.8930859
• Log P: 0.8930859
• Molar Refractivity: 62.6222 cm^3
• Polarizability: 24.47196 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%