ethyl (methylcarbamoyl)formate

• ChemBase ID: 118429
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: C(=O)(C(=O)OCC)NC
• Canonical SMILES: CCOC(=O)C(=O)NC
• InChI: InChI=1S/C5H9NO3/c1-3-9-5(8)4(7)6-2/h3H2,1-2H3,(H,6,7)
• InChIKey: GVQZKKPQRSZDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (methylcarbamoyl)formate
• IUPAC Traditional name: ethyl (methylcarbamoyl)formate
• Synonyms: ethyl (methylamino)(oxo)acetate

Database IDs

• MDL Number: MFCD02859930
• PubChem SID: 162098060
• PubChem CID: 3413434

CALCULATED PROPERTIES

• Acid pKa: 12.532763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.110982805
• LogD (pH = 7.4): -0.11098561
• Log P: -0.110982776
• Molar Refractivity: 30.6752 cm^3
• Polarizability: 12.024231 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.473

Product Information

• Purity: 95+%