methyl 3-oxo-3-(5-propyl-1,2-oxazol-3-yl)propanoate

• ChemBase ID: 62522
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: c1(noc(c1)CCC)C(=O)CC(=O)OC
• Canonical SMILES: CCCc1onc(c1)C(=O)CC(=O)OC
• InChI: InChI=1S/C10H13NO4/c1-3-4-7-5-8(11-15-7)9(12)6-10(13)14-2/h5H,3-4,6H2,1-2H3
• InChIKey: RQHLOAOODRINPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-3-(5-propyl-1,2-oxazol-3-yl)propanoate
• IUPAC Traditional name: methyl 3-oxo-3-(5-propyl-1,2-oxazol-3-yl)propanoate
• Synonyms: 3-Oxo-3-(5-propyl-isoxazol-3-yl)-propionic acid methyl ester

Database IDs

• MDL Number: MFCD15143143
• PubChem SID: 162028261
• PubChem CID: 46949933

CALCULATED PROPERTIES

• Acid pKa: 9.32776
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4859995
• LogD (pH = 7.4): 1.4809685
• Log P: 1.486064
• Molar Refractivity: 52.9187 cm^3
• Polarizability: 20.058876 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false