methyl N-ethylcarbamate

• ChemBase ID: 3555
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CCNC(=O)OC
• Canonical SMILES: CCNC(=O)OC
• InChI: InChI=1S/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)
• InChIKey: AEARPZNULDFPNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-ethylcarbamate
• IUPAC Traditional name: methyl N-ethylcarbamate
• Synonyms: Ethyl-Carbamic Acid Methyl Ester

Database IDs

• PubChem SID: 160966993; 46508894
• PubChem CID: 448166

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11843
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.16948684
• LogD (pH = 7.4): 0.16948682
• Log P: 0.16948684
• Molar Refractivity: 25.7348 cm^3
• Polarizability: 10.050503 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.1
• LOG S: 0.43
• Solubility (Water): 2.79e+02 g/l

DETAILS

DrugBank - DB03919

Drug information: experimental