ethyl [(pentan-3-yl)carbamoyl]formate

• ChemBase ID: 72244
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(C(=O)OCC)NC(CC)CC
• Canonical SMILES: CCOC(=O)C(=O)NC(CC)CC
• InChI: InChI=1S/C9H17NO3/c1-4-7(5-2)10-8(11)9(12)13-6-3/h7H,4-6H2,1-3H3,(H,10,11)
• InChIKey: GSABFEQLGUXMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(pentan-3-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(pentan-3-yl)carbamoyl]formate
• Synonyms: Ethyl [(1-ethylpropyl)amino](oxo)acetate

Database IDs

• PubChem SID: 162104082
• PubChem CID: 3262038

CALCULATED PROPERTIES

• Acid pKa: 12.526562
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7074449
• LogD (pH = 7.4): 1.7074422
• Log P: 1.707445
• Molar Refractivity: 48.8906 cm^3
• Polarizability: 19.316612 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT