1-[4-(ethoxycarbonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 37646
• Molecular Formular: C14H15NO5
• Molecular Mass: 277.2726
• Monoisotopic Mass: 277.09502259
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C14H15NO5/c1-2-20-14(19)9-3-5-11(6-4-9)15-8-10(13(17)18)7-12(15)16/h3-6,10H,2,7-8H2,1H3,(H,17,18)
• InChIKey: NPXFWULBRYXNLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(ethoxycarbonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(ethoxycarbonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[4-(Ethoxycarbonyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04989717
• PubChem SID: 161000953
• PubChem CID: 2970208

CALCULATED PROPERTIES

• Acid pKa: 3.4839327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9661541
• LogD (pH = 7.4): -2.3391597
• Log P: 1.0409621
• Molar Refractivity: 69.792 cm^3
• Polarizability: 26.86702 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false