3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid

• ChemBase ID: 38522
• Molecular Formular: C9H14F3NO4
• Molecular Mass: 257.2069696
• Monoisotopic Mass: 257.08749259
• SMILES: C(CC(=O)O)(C(F)(F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13-5(4-6(14)15)9(10,11)12/h5H,4H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: DIEZKLWJBOJOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4,4,4-trifluorobutanoic acid
• Synonyms: 3-{[(tert-butoxy)carbonyl]amino}-4,4,4-trifluorobutanoic acid; Boc-3-amino-4,4,4-trifluoro-butyric acid

Database IDs

• MDL Number: MFCD02682448
• PubChem SID: 161001829
• PubChem CID: 45792556

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 0.2985783
• LogD (pH = 7.4): -1.4221748
• Log P: 1.5964979
• Molar Refractivity: 50.6961 cm^3
• Polarizability: 19.4918 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.221969
• H Acceptors: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.858

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%