methyl 3-methyl-5-(1,2-oxazol-5-yl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 86556
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: o1c(c(c(n1)C)C(=O)OC)c1ccno1
• Canonical SMILES: COC(=O)c1c(C)noc1c1ccno1
• InChI: InChI=1S/C9H8N2O4/c1-5-7(9(12)13-2)8(15-11-5)6-3-4-10-14-6/h3-4H,1-2H3
• InChIKey: DHPRMYPNMBXVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-(1,2-oxazol-5-yl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: methyl 3-methyl-5-(1,2-oxazol-5-yl)-1,2-oxazole-4-carboxylate
• Synonyms: 5-(5-Isoxazolyl)-4-methoxycarbonyl-3-methylisoxazole

Database IDs

• CAS Number: 175277-13-1
• MDL Number: MFCD00068107
• PubChem SID: 162073672
• PubChem CID: 720620

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.32441103
• LogD (pH = 7.4): 0.32441136
• Log P: 0.32441136
• Molar Refractivity: 50.45 cm^3
• Polarizability: 19.557467 Å^3
• Polar Surface Area: 78.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true