methyl 5-acetyl-3-ethyl-1,2-oxazole-4-carboxylate

• ChemBase ID: 86711
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: o1c(c(c(n1)CC)C(=O)OC)C(=O)C
• Canonical SMILES: COC(=O)c1c(CC)noc1C(=O)C
• InChI: InChI=1S/C9H11NO4/c1-4-6-7(9(12)13-3)8(5(2)11)14-10-6/h4H2,1-3H3
• InChIKey: AYYATAZJCFFYFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-acetyl-3-ethyl-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 5-acetyl-3-ethyl-1,2-oxazole-4-carboxylate
• Synonyms: Methyl 5-acetyl-3-ethylisoxazole-4-carboxylate

Database IDs

• CAS Number: 175277-79-9
• MDL Number: MFCD00204723
• PubChem SID: 162073827
• PubChem CID: 2799980

CALCULATED PROPERTIES

• Acid pKa: 12.70502
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.65082276
• LogD (pH = 7.4): 0.6508207
• Log P: 0.6508228
• Molar Refractivity: 49.024 cm^3
• Polarizability: 18.221506 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true