ethyl [(propan-2-yl)carbamoyl]formate

• ChemBase ID: 118431
• Molecular Formular: C7H13NO3
• Molecular Mass: 159.18302
• Monoisotopic Mass: 159.08954328
• SMILES: C(=O)(C(=O)OCC)NC(C)C
• Canonical SMILES: CCOC(=O)C(=O)NC(C)C
• InChI: InChI=1S/C7H13NO3/c1-4-11-7(10)6(9)8-5(2)3/h5H,4H2,1-3H3,(H,8,9)
• InChIKey: KNPIXOAOJUGPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(propan-2-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl (isopropylcarbamoyl)formate
• Synonyms: ethyl (isopropylamino)(oxo)acetate

Database IDs

• MDL Number: MFCD02859922
• PubChem SID: 162098061
• PubChem CID: 5001766

CALCULATED PROPERTIES

• Acid pKa: 12.421852
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6624002
• LogD (pH = 7.4): 0.66239655
• Log P: 0.6624002
• Molar Refractivity: 39.8426 cm^3
• Polarizability: 15.661511 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.33

Product Information

• Purity: 95+%