1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 808951
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1cc(c(cc1)OC)OC
• Canonical SMILES: NCC(c1ccc(c(c1)OC)OC)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C15H22N2O4/c1-20-13-4-3-10(7-14(13)21-2)12(8-16)17-6-5-11(9-17)15(18)19/h3-4,7,11-12H,5-6,8-9,16H2,1-2H3,(H,18,19)
• InChIKey: PMSFHMBZPILRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-AMINO-1-(3,4-DIMETHOXY-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886363-96-8

CALCULATED PROPERTIES

• Acid pKa: 2.8779917
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7144666
• LogD (pH = 7.4): -1.7910746
• Log P: -1.7787998
• Molar Refractivity: 78.774 cm^3
• Polarizability: 31.103592 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%