benzyl N-[(1S)-3-oxo-1-phenylpropyl]carbamate

• ChemBase ID: 176598
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: c1cccc(c1)[C@H](CC=O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=CC[C@@H](c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H17NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,12,16H,11,13H2,(H,18,20)/t16-/m0/s1
• InChIKey: FYCDXSYDSNLCLK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-3-oxo-1-phenylpropyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-3-oxo-1-phenylpropyl]carbamate
• Synonyms: (S)-(Phenylmethoxy)carbonylaminophenylpropanal; N-[(1S)-3-Oxo-1-phenylpropyl]-carbamic Acid Phenylmethyl Ester; (S)-(Phenylmethoxy)carbonylamino Benzenepropanal

Database IDs

• CAS Number: 376348-79-7
• PubChem SID: 164232508
• PubChem CID: 59710465

CALCULATED PROPERTIES

• Acid pKa: 13.767978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8777719
• LogD (pH = 7.4): 2.8777719
• Log P: 2.8777719
• Molar Refractivity: 79.7402 cm^3
• Polarizability: 31.094225 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Off-White Solid