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

• ChemBase ID: 31930
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(OCC)ccc1
• Canonical SMILES: CCOc1cccc(c1)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-2-19-12-5-3-4-10(6-12)8-15-9-11(14(17)18)7-13(15)16/h3-6,11H,2,7-9H2,1H3,(H,17,18)
• InChIKey: MSRPDZNDHCAHBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3-ethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Ethoxy-benzyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08164361
• PubChem SID: 160995237
• PubChem CID: 16641965

CALCULATED PROPERTIES

• Acid pKa: 3.8848813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67394346
• LogD (pH = 7.4): -2.2750084
• Log P: 0.9463285
• Molar Refractivity: 69.0649 cm^3
• Polarizability: 26.763306 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false