1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 808942
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1c(ccc(c1)OC)OC
• Canonical SMILES: NCC(c1cc(OC)ccc1OC)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C15H22N2O4/c1-20-11-3-4-14(21-2)12(7-11)13(8-16)17-6-5-10(9-17)15(18)19/h3-4,7,10,13H,5-6,8-9,16H2,1-2H3,(H,18,19)
• InChIKey: MISAPEIPIMQEJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-amino-1-(2,5-dimethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-AMINO-1-(2,5-DIMETHOXY-PHENYL)-ETHYL]-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886363-82-2

CALCULATED PROPERTIES

• Acid pKa: 2.9946837
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.565779
• LogD (pH = 7.4): -1.7624482
• Log P: -1.7662973
• Molar Refractivity: 78.774 cm^3
• Polarizability: 31.101454 Å^3
• Polar Surface Area: 85.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%