1-(2-amino-1-phenylethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 808959
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: N1(CC(CC1)C(=O)O)C(CN)c1ccccc1
• Canonical SMILES: NCC(c1ccccc1)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H18N2O2/c14-8-12(10-4-2-1-3-5-10)15-7-6-11(9-15)13(16)17/h1-5,11-12H,6-9,14H2,(H,16,17)
• InChIKey: NHLXFMCTHFWEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-1-phenylethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-amino-1-phenylethyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-(2-AMINO-1-PHENYL-ETHYL)-PYRROLIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 886364-11-0

CALCULATED PROPERTIES

• Acid pKa: 3.6188128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9379654
• LogD (pH = 7.4): -1.7436182
• Log P: -1.6826798
• Molar Refractivity: 65.8476 cm^3
• Polarizability: 26.04863 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%