ethyl 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase ID: 43611
• Molecular Formular: C12H15F3N2O5
• Molecular Mass: 324.2531096
• Monoisotopic Mass: 324.09330625
• SMILES: c1(c(oc(n1)NC(=O)OC(C)(C)C)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H15F3N2O5/c1-5-20-8(18)6-7(12(13,14)15)16-9(21-6)17-10(19)22-11(2,3)4/h5H2,1-4H3,(H,16,17,19)
• InChIKey: JAAIWTFENIJVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

Database IDs

• MDL Number: MFCD12827772
• PubChem SID: 162048374
• PubChem CID: 45588275

CALCULATED PROPERTIES

• Acid pKa: 11.528641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0543327
• LogD (pH = 7.4): 3.0543025
• Log P: 3.0543332
• Molar Refractivity: 68.786 cm^3
• Polarizability: 25.311056 Å^3
• Polar Surface Area: 90.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%