tert-butyl N-(2-oxo-2-phenylethyl)carbamate

• ChemBase ID: 806168
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: N(C(=O)OC(C)(C)C)CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-9-11(15)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
• InChIKey: ODIKTWMCZYPCKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-oxo-2-phenylethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-oxo-2-phenylethyl)carbamate
• Synonyms: TERT-BUTYL N-(2-OXO-2-PHENYLETHYL)CARBAMATE

Database IDs

• CAS Number: 76477-26-4

CALCULATED PROPERTIES

• Acid pKa: 13.661514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.098861
• LogD (pH = 7.4): 2.0988607
• Log P: 2.098861
• Molar Refractivity: 64.6935 cm^3
• Polarizability: 25.175901 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%