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

• ChemBase ID: 808952
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NCC(N1CCC(C1)C(=O)O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c21-12-19(22-11-10-17(13-22)20(23)24)16-6-8-18(9-7-16)25-14-15-4-2-1-3-5-15/h1-9,17,19H,10-14,21H2,(H,23,24)
• InChIKey: RLESGJVQEIMGDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-97-9

CALCULATED PROPERTIES

• Acid pKa: 3.2212906
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1409836
• LogD (pH = 7.4): -0.035294384
• Log P: 0.0053765383
• Molar Refractivity: 96.9234 cm^3
• Polarizability: 38.158005 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%