benzyl N-[(3S)-2,5-dioxopyrrolidin-3-yl]carbamate

• ChemBase ID: 800291
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N(C(=O)OCc1ccccc1)[C@@H]1C(=O)NC(=O)C1
• Canonical SMILES: O=C(N[C@H]1CC(=O)NC1=O)OCc1ccccc1
• InChI: InChI=1S/C12H12N2O4/c15-10-6-9(11(16)14-10)13-12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,14,15,16)/t9-/m0/s1
• InChIKey: QRQMHYISDDHZBY-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-2,5-dioxopyrrolidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-2,5-dioxopyrrolidin-3-yl]carbamate
• Synonyms: (S)-(2,5-Dioxo-pyrrolidin-3-yl)-carbamic acid benzyl ester

Database IDs

• CAS Number: 60846-91-5

CALCULATED PROPERTIES

• Acid pKa: 9.190559
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3470115
• LogD (pH = 7.4): 0.34020132
• Log P: 0.34709904
• Molar Refractivity: 60.9571 cm^3
• Polarizability: 23.91034 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%