3-[(1S,2S,3R)-2-amino-3-(trifluoromethyl)cyclopropyl]propanoic acid

• ChemBase ID: 282195
• Molecular Formular: C7H10F3NO2
• Molecular Mass: 197.1550096
• Monoisotopic Mass: 197.06636323
• SMILES: [C@H]1([C@@H]([C@@H]1N)CCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CC[C@@H]1[C@@H]([C@@H]1C(F)(F)F)N
• InChI: InChI=1S/C7H10F3NO2/c8-7(9,10)5-3(6(5)11)1-2-4(12)13/h3,5-6H,1-2,11H2,(H,12,13)/t3-,5+,6-/m0/s1
• InChIKey: MRUIBHFBXNZNPC-LFRDXLMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,2S,3R)-2-amino-3-(trifluoromethyl)cyclopropyl]propanoic acid
• IUPAC Traditional name: 3-[(1S,2S,3R)-2-amino-3-(trifluoromethyl)cyclopropyl]propanoic acid
• Synonyms: 3-[(1S,2S,3R)-2-amino-3-(trifluoromethyl)cyclopropyl]propanoic acid

Database IDs

• MDL Number: MFCD17480473
• PubChem SID: 180667726
• PubChem CID: 50989536

CALCULATED PROPERTIES

• Acid pKa: 3.7672763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.094892
• LogD (pH = 7.4): -2.0901716
• Log P: -2.0893238
• Molar Refractivity: 37.7215 cm^3
• Polarizability: 14.583463 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.196

Product Information

• Purity: 95%