1-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 808958
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: NCC(c1ccc(cc1)C(F)(F)F)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)11-3-1-9(2-4-11)12(7-18)19-6-5-10(8-19)13(20)21/h1-4,10,12H,5-8,18H2,(H,20,21)
• InChIKey: PKPMAWHLBJUYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-amino-1-[4-(trifluoromethyl)phenyl]ethyl}pyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-AMINO-1-(4-TRIFLUOROMETHYL-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886364-10-9

CALCULATED PROPERTIES

• Acid pKa: 3.2787821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8815339
• LogD (pH = 7.4): -0.76136404
• Log P: -0.7172198
• Molar Refractivity: 71.8213 cm^3
• Polarizability: 27.180965 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%