1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid dihydrochloride

• ChemBase ID: 124664
• Molecular Formular: C13H17Cl2NO4
• Molecular Mass: 322.18438
• Monoisotopic Mass: 321.05346339
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(cc1)OC.Cl.Cl
• Canonical SMILES: COc1ccc(cc1)CN1CC(CC1=O)C(=O)O.Cl.Cl
• InChI: InChI=1S/C13H15NO4.2ClH/c1-18-11-4-2-9(3-5-11)7-14-8-10(13(16)17)6-12(14)15;;/h2-5,10H,6-8H2,1H3,(H,16,17);2*1H
• InChIKey: GKVPFNQYPMCYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid dihydrochloride
• Synonyms: 1-(4-methoxybenzyl)-5-oxopyrrolidine-3-carboxylic acid dihydrochloride

Database IDs

• PubChem SID: 162219017
• PubChem CID: 51052050

CALCULATED PROPERTIES

• Acid pKa: 3.9258957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.99122566
• LogD (pH = 7.4): -2.6105
• Log P: 0.5895206
• Molar Refractivity: 64.3163 cm^3
• Polarizability: 24.932276 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl