1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 35646
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN2CC(CC2=O)C(=O)O)ccc1OC
• InChI: InChI=1S/C15H19NO5/c1-20-12-4-3-10(7-13(12)21-2)5-6-16-9-11(15(18)19)8-14(16)17/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: LENAMXSEAKOBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(3,4-Dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid; 1-(3,4-Dimethoxyphenethyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 85263-80-5
• MDL Number: MFCD03086216
• PubChem SID: 160998953
• PubChem CID: 2779684

CALCULATED PROPERTIES

• Acid pKa: 3.8175254
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.96476233
• LogD (pH = 7.4): -2.533737
• Log P: 0.72051054
• Molar Refractivity: 75.5345 cm^3
• Polarizability: 29.311926 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131°C
• Hydrophobicity(logP): 1.649

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%