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

• ChemBase ID: 108476
• Molecular Formular: C5H10N2O4
• Molecular Mass: 162.1439
• Monoisotopic Mass: 162.06405681
• SMILES: COC(=O)NCNC(=O)OC
• Canonical SMILES: COC(=O)NCNC(=O)OC
• InChI: InChI=1S/C5H10N2O4/c1-10-4(8)6-3-7-5(9)11-2/h3H2,1-2H3,(H,6,8)(H,7,9)
• InChIKey: UPFCNJPMABXKFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-{[(methoxycarbonyl)amino]methyl}carbamate
• IUPAC Traditional name: methyl N-{[(methoxycarbonyl)amino]methyl}carbamate
• Synonyms: N,N'-METHYLENEBIS(METHYL CARBAMATE)

Database IDs

• PubChem SID: 162106162
• PubChem CID: 521875

CALCULATED PROPERTIES

• Acid pKa: 13.110068
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43606627
• LogD (pH = 7.4): -0.43606701
• Log P: -0.43606624
• Molar Refractivity: 34.8129 cm^3
• Polarizability: 13.968786 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207493

MP Biomedicals Rare Chemical collection