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

• ChemBase ID: 33866
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-18-11-4-2-3-9(5-11)7-14-8-10(13(16)17)6-12(14)15/h2-5,10H,6-8H2,1H3,(H,16,17)
• InChIKey: JFCMWRAGMBVEOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08164335
• PubChem SID: 160997173
• PubChem CID: 13104668

CALCULATED PROPERTIES

• Acid pKa: 3.8865306
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.029161
• LogD (pH = 7.4): -2.6309779
• Log P: 0.5895206
• Molar Refractivity: 64.3163 cm^3
• Polarizability: 24.932306 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false