ethyl 5-tert-butyl-1,3-oxazole-2-carboxylate

• ChemBase ID: 269527
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: c1(ncc(o1)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(o1)C(C)(C)C
• InChI: InChI=1S/C10H15NO3/c1-5-13-9(12)8-11-6-7(14-8)10(2,3)4/h6H,5H2,1-4H3
• InChIKey: XJAFBPCIGZMUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-tert-butyl-1,3-oxazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-tert-butyl-1,3-oxazole-2-carboxylate
• Synonyms: ethyl 5-tert-butyl-1,3-oxazole-2-carboxylate

Database IDs

• MDL Number: MFCD11976855
• PubChem SID: 164325437
• PubChem CID: 11788834

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9180244
• LogD (pH = 7.4): 1.9180244
• Log P: 1.9180244
• Molar Refractivity: 51.5619 cm^3
• Polarizability: 19.917255 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%