benzyl N-(2-oxo-2-phenylethyl)carbamate

• ChemBase ID: 802531
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: N(C(=O)OCc1ccccc1)CC(=O)c1ccccc1
• Canonical SMILES: O=C(NCC(=O)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-15(14-9-5-2-6-10-14)11-17-16(19)20-12-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,17,19)
• InChIKey: DXHNCAPSLILWGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-oxo-2-phenylethyl)carbamate
• IUPAC Traditional name: benzyl N-(2-oxo-2-phenylethyl)carbamate
• Synonyms: BENZYL (2-OXO-2-PHENYLETHYL)CARBAMATE

Database IDs

• CAS Number: 54043-04-8

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.559653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7693744
• LogD (pH = 7.4): 2.7693741
• Log P: 2.7693744
• Molar Refractivity: 75.5005 cm^3
• Polarizability: 29.234423 Å^3
• Polar Surface Area: 55.4 Å^2

PROPERTIES

Product Information

• Purity: 98%