methyl 5-(3-methoxy-1,2-oxazol-5-yl)-3-oxopentanoate

• ChemBase ID: 62513
• Molecular Formular: C10H13NO5
• Molecular Mass: 227.21392
• Monoisotopic Mass: 227.07937252
• SMILES: n1c(cc(o1)CCC(=O)CC(=O)OC)OC
• Canonical SMILES: COC(=O)CC(=O)CCc1onc(c1)OC
• InChI: InChI=1S/C10H13NO5/c1-14-9-6-8(16-11-9)4-3-7(12)5-10(13)15-2/h6H,3-5H2,1-2H3
• InChIKey: OEPNIDRWRCZFDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-methoxy-1,2-oxazol-5-yl)-3-oxopentanoate
• IUPAC Traditional name: methyl 5-(3-methoxy-1,2-oxazol-5-yl)-3-oxopentanoate
• Synonyms: 5-(3-Methoxy-isoxazol-5-yl)-3-oxo-pentanoic acid methyl ester

Database IDs

• MDL Number: MFCD15143151
• PubChem SID: 162028252
• PubChem CID: 46949941

CALCULATED PROPERTIES

• Acid pKa: 10.421543
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2220643
• LogD (pH = 7.4): 1.2216567
• Log P: 0.9887361
• Molar Refractivity: 54.8811 cm^3
• Polarizability: 20.87965 Å^3
• Polar Surface Area: 78.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false