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

• ChemBase ID: 813330
• Molecular Formular: C10H12N2O4
• Molecular Mass: 224.21328
• Monoisotopic Mass: 224.07970687
• SMILES: N(C(=O)OC)c1cc(ccc1)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1cccc(c1)NC(=O)OC
• InChI: InChI=1S/C10H12N2O4/c1-15-9(13)11-7-4-3-5-8(6-7)12-10(14)16-2/h3-6H,1-2H3,(H,11,13)(H,12,14)
• InChIKey: BQFREXSKWBUSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{3-[(methoxycarbonyl)amino]phenyl}carbamate
• IUPAC Traditional name: methyl N-{3-[(methoxycarbonyl)amino]phenyl}carbamate
• Synonyms: METHYL 3-[(METHOXYCARBONYL)AMINO]PHENYLCARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 12.62583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6872488
• LogD (pH = 7.4): 1.6872463
• Log P: 1.6872488
• Molar Refractivity: 59.0312 cm^3
• Polarizability: 21.552147 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%