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

• ChemBase ID: 808943
• Molecular Formular: C13H17ClN2O2
• Molecular Mass: 268.73928
• Monoisotopic Mass: 268.09785547
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1c(cccc1)Cl
• Canonical SMILES: NCC(c1ccccc1Cl)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H17ClN2O2/c14-11-4-2-1-3-10(11)12(7-15)16-6-5-9(8-16)13(17)18/h1-4,9,12H,5-8,15H2,(H,17,18)
• InChIKey: YTGVQIOLIBQSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-83-3

CALCULATED PROPERTIES

• Acid pKa: 3.3082511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6624668
• LogD (pH = 7.4): -0.8443074
• Log P: -0.84613997
• Molar Refractivity: 70.6524 cm^3
• Polarizability: 27.931726 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%