1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 11308
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(=O)c2ccc(cc2)OCC)C(C(=O)O)CCC1
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-2-19-11-7-5-10(6-8-11)13(16)15-9-3-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)
• InChIKey: XBFYBYXKIUSYHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(4-Ethoxybenzoyl)pyrrolidine-2-carboxylic acid; 1-(4-Ethoxy-benzoyl)-pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 436811-16-4
• MDL Number: MFCD00433603
• PubChem SID: 160974615
• PubChem CID: 590998

CALCULATED PROPERTIES

• Acid pKa: 3.2809486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63486654
• LogD (pH = 7.4): -1.8639673
• Log P: 1.566112
• Molar Refractivity: 69.5125 cm^3
• Polarizability: 26.55591 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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