1-[2-amino-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 808949
• Molecular Formular: C13H17FN2O2
• Molecular Mass: 252.2846832
• Monoisotopic Mass: 252.12740601
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(ccc1)F
• Canonical SMILES: NCC(c1cccc(c1)F)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H17FN2O2/c14-11-3-1-2-9(6-11)12(7-15)16-5-4-10(8-16)13(17)18/h1-3,6,10,12H,4-5,7-8,15H2,(H,17,18)
• InChIKey: HUHSLLFICFTBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-AMINO-1-(3-FLUORO-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886363-93-5

CALCULATED PROPERTIES

• Acid pKa: 3.3131716
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2974277
• LogD (pH = 7.4): -1.3566576
• Log P: -1.3429297
• Molar Refractivity: 66.064 cm^3
• Polarizability: 25.73356 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%