(1S,2S)-1-{[(tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 281383
• Molecular Formular: C10H14F3NO4
• Molecular Mass: 269.2176696
• Monoisotopic Mass: 269.08749259
• SMILES: [C@@]1([C@H](C1)C(F)(F)F)(NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N[C@]1(C[C@@H]1C(F)(F)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H14F3NO4/c1-8(2,3)18-7(17)14-9(6(15)16)4-5(9)10(11,12)13/h5H,4H2,1-3H3,(H,14,17)(H,15,16)/t5-,9-/m0/s1
• InChIKey: KJGSUQDOMSXKIH-CDUCUWFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-{[(tert-butoxy)carbonyl]amino}-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-1-[(tert-butoxycarbonyl)amino]-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
• Synonyms: (1S,2S)-1-[(tert-butoxycarbonyl)amino]-2-(trifluoromethyl)cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD11858170
• PubChem SID: 180666914
• PubChem CID: 39872281

CALCULATED PROPERTIES

• Acid pKa: 3.7130823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36224857
• LogD (pH = 7.4): -1.9104247
• Log P: 1.424939
• Molar Refractivity: 53.3799 cm^3
• Polarizability: 20.593412 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.49

Product Information

• Purity: 95%