1-[(4-methoxyphenyl)methyl]-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate

• ChemBase ID: 172885
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: c1cncc(c1)C1N(C(=O)C(C1)OC(=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(CC(C1=O)OC(=O)C)c1cccnc1
• InChI: InChI=1S/C19H20N2O4/c1-13(22)25-18-10-17(15-4-3-9-20-11-15)21(19(18)23)12-14-5-7-16(24-2)8-6-14/h3-9,11,17-18H,10,12H2,1-2H3
• InChIKey: JBAJRUHBNRUKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl acetate
• Synonyms: 1-(4-Methoxybenzyl)-3-acetoxynorcotinine; 3-(Acetyloxy)-1-[(4-methoxyphenyl)methyl]-5-(3-pyridinyl)-2-pyrrolidinone

Database IDs

• CAS Number: 887406-83-9
• PubChem SID: 164228795
• PubChem CID: 4142692

CALCULATED PROPERTIES

• Acid pKa: 18.800076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2062134
• LogD (pH = 7.4): 1.2737504
• Log P: 1.2747018
• Molar Refractivity: 90.9564 cm^3
• Polarizability: 35.684086 Å^3
• Polar Surface Area: 68.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Viscous Oil