(2S)-2-amino-2-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid

• ChemBase ID: 262604
• Molecular Formular: C8H10F3NO2
• Molecular Mass: 209.1657096
• Monoisotopic Mass: 209.06636323
• SMILES: N[C@H](C(=O)O)C12CC(C1)(C(F)(F)F)C2
• Canonical SMILES: N[C@@H](C12CC(C1)(C2)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C8H10F3NO2/c9-8(10,11)7-1-6(2-7,3-7)4(12)5(13)14/h4H,1-3,12H2,(H,13,14)/t4-,6?,7?/m1/s1
• InChIKey: VVOOIFQERLCXQE-SIZQZZMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid
• IUPAC Traditional name: (S)-amino[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid
• Synonyms: (2S)-2-amino-2-[3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl]acetic acid

Database IDs

• MDL Number: MFCD08691401
• PubChem SID: 164318514
• PubChem CID: 16228663

CALCULATED PROPERTIES

• Acid pKa: 1.8413705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5516492
• LogD (pH = 7.4): -1.5567396
• Log P: -1.5517385
• Molar Refractivity: 40.2428 cm^3
• Polarizability: 15.683767 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.213

Product Information

• Purity: 95%