2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)thiophene-3-carboxylic acid

• ChemBase ID: 801574
• Molecular Formular: C11H12F3NO4S
• Molecular Mass: 311.2774896
• Monoisotopic Mass: 311.04391353
• SMILES: s1c(c(cc1C(F)(F)F)C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)Nc1sc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO4S/c1-10(2,3)19-9(18)15-7-5(8(16)17)4-6(20-7)11(12,13)14/h4H,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZXEHAQNDKBYODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-5-(trifluoromethyl)thiophene-3-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-5-(trifluoromethyl)thiophene-3-carboxylic acid
• Synonyms: 2-[(TERT-BUTOXYCARBONYL)AMINO]-5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4386127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4479089
• LogD (pH = 7.4): 0.10565867
• Log P: 3.4985156
• Molar Refractivity: 65.6299 cm^3
• Polarizability: 24.038294 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%