1-(3-methoxybenzoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 62301
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: N1(C(=O)c2cc(OC)ccc2)CC(C(=O)O)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC(C1)C(=O)O
• InChI: InChI=1S/C13H15NO4/c1-18-11-4-2-3-9(7-11)12(15)14-6-5-10(8-14)13(16)17/h2-4,7,10H,5-6,8H2,1H3,(H,16,17)
• InChIKey: MKFKCCLAKJYLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-methoxybenzoyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Methoxy-benzoyl)-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD16621915
• PubChem SID: 162028040
• PubChem CID: 55150807

CALCULATED PROPERTIES

• Acid pKa: 3.700919
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89993125
• LogD (pH = 7.4): -2.4070983
• Log P: 0.8980164
• Molar Refractivity: 65.0199 cm^3
• Polarizability: 24.726873 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false