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

• ChemBase ID: 808946
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(ccc1)Oc1ccccc1
• Canonical SMILES: NCC(c1cccc(c1)Oc1ccccc1)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C19H22N2O3/c20-12-18(21-10-9-15(13-21)19(22)23)14-5-4-8-17(11-14)24-16-6-2-1-3-7-16/h1-8,11,15,18H,9-10,12-13,20H2,(H,22,23)
• InChIKey: FXNAGGPWQCQISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 886363-87-7

CALCULATED PROPERTIES

• Acid pKa: 3.0979402
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1057649
• LogD (pH = 7.4): -0.06688254
• Log P: -0.03798104
• Molar Refractivity: 92.0884 cm^3
• Polarizability: 36.37679 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%