3-(3,4-dimethoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 248389
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: C1(=O)C(c2cc(c(cc2)OC)OC)CCN1
• Canonical SMILES: COc1cc(ccc1OC)C1CCNC1=O
• InChI: InChI=1S/C12H15NO3/c1-15-10-4-3-8(7-11(10)16-2)9-5-6-13-12(9)14/h3-4,7,9H,5-6H2,1-2H3,(H,13,14)
• InChIKey: AKCMCXMKAAAQCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)pyrrolidin-2-one
• Synonyms: 3-(3,4-dimethoxyphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19351510
• PubChem SID: 164304299
• PubChem CID: 71758470

CALCULATED PROPERTIES

• Acid pKa: 13.987349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7818384
• LogD (pH = 7.4): 0.7818383
• Log P: 0.7818384
• Molar Refractivity: 59.8538 cm^3
• Polarizability: 23.2192 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.243

Product Information

• Purity: null%