methyl 3-[5-oxo-4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-2-yl]propanoate

• ChemBase ID: 248643
• Molecular Formular: C11H14F3NO4
• Molecular Mass: 281.2283696
• Monoisotopic Mass: 281.08749259
• SMILES: C1(N=C(C(=O)O1)C(C)C)(C(F)(F)F)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC1(OC(=O)C(=N1)C(C)C)C(F)(F)F
• InChI: InChI=1S/C11H14F3NO4/c1-6(2)8-9(17)19-10(15-8,11(12,13)14)5-4-7(16)18-3/h6H,4-5H2,1-3H3
• InChIKey: PVBAOOOIKJKIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[5-oxo-4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-2-yl]propanoate
• IUPAC Traditional name: methyl 3-[4-isopropyl-5-oxo-2-(trifluoromethyl)-1,3-oxazol-2-yl]propanoate
• Synonyms: methyl 3-[5-oxo-4-(propan-2-yl)-2-(trifluoromethyl)-2,5-dihydro-1,3-oxazol-2-yl]propanoate

Database IDs

• PubChem SID: 164304553
• PubChem CID: 71758547

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1895673
• LogD (pH = 7.4): 3.1895673
• Log P: 3.1895673
• Molar Refractivity: 57.6588 cm^3
• Polarizability: 22.187748 Å^3
• Polar Surface Area: 64.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.467

Product Information

• Purity: 95%