benzyl N-(2-oxopropyl)carbamate

• ChemBase ID: 4944
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: O=C(C)CNC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NCC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C11H13NO3/c1-9(13)7-12-11(14)15-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)
• InChIKey: GVRXLHLFAABVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-(2-oxopropyl)carbamate
• IUPAC Traditional name: benzyl N-(2-oxopropyl)carbamate
• Synonyms: benzyl (2-oxopropyl)carbamate

Database IDs

• PubChem SID: 160968376; 99443764
• PubChem CID: 22747857

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.777415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3447608
• LogD (pH = 7.4): 1.3447607
• Log P: 1.3447608
• Molar Refractivity: 55.2345 cm^3
• Polarizability: 21.518803 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.89
• LOG S: -2.72
• Solubility (Water): 3.98e-01 g/l

DETAILS

DrugBank - DB07293

Drug information: experimental