methyl N-{3-[(methoxycarbonyl)amino]-4-methylphenyl}carbamate

• ChemBase ID: 306040
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: c1(c(ccc(c1)NC(=O)OC)C)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1ccc(c(c1)NC(=O)OC)C
• InChI: InChI=1S/C11H14N2O4/c1-7-4-5-8(12-10(14)16-2)6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15)
• InChIKey: CNPWIVIIZHULCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{3-[(methoxycarbonyl)amino]-4-methylphenyl}carbamate
• IUPAC Traditional name: methyl N-{3-[(methoxycarbonyl)amino]-4-methylphenyl}carbamate
• Synonyms: Obtucarbamate A

Database IDs

• CAS Number: 6935-99-5

CALCULATED PROPERTIES

• Acid pKa: 12.741143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2006702
• LogD (pH = 7.4): 2.2006683
• Log P: 2.2006702
• Molar Refractivity: 64.0724 cm^3
• Polarizability: 23.305126 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder