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

• ChemBase ID: 44033
• Molecular Formular: C10H11F3N2O5
• Molecular Mass: 296.1999496
• Monoisotopic Mass: 296.06200612
• SMILES: c1(c(oc(n1)NC(=O)OC(C)(C)C)C(=O)O)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)Nc1oc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H11F3N2O5/c1-9(2,3)20-8(18)15-7-14-5(10(11,12)13)4(19-7)6(16)17/h1-3H3,(H,16,17)(H,14,15,18)
• InChIKey: XMUFHYODMHXGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
• Synonyms: 2-[(tert-Butoxycarbonyl)amino]-4-(trifluoromethyl) -1,3-oxazole-5-carboxylic acid; 2-[(tert-butoxycarbonyl)amino]-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD12827798
• PubChem SID: 162048796
• PubChem CID: 45588327

CALCULATED PROPERTIES

• Acid pKa: 2.8551388
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24096756
• LogD (pH = 7.4): -1.1378554
• Log P: 2.3516312
• Molar Refractivity: 59.2683 cm^3
• Polarizability: 21.556517 Å^3
• Polar Surface Area: 101.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >255°C(dec); dec > 255 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%