1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 45905
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)c2cnccc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cccnc1
• InChI: InChI=1S/C11H12N2O3/c14-10(8-3-1-5-12-7-8)13-6-2-4-9(13)11(15)16/h1,3,5,7,9H,2,4,6H2,(H,15,16)
• InChIKey: VHACSPGAMLSZBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(3-Pyridinylcarbonyl)proline

Database IDs

• MDL Number: MFCD00448257
• PubChem SID: 162050668
• PubChem CID: 3102736

CALCULATED PROPERTIES

• Acid pKa: 3.084136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0344694
• LogD (pH = 7.4): -3.276014
• Log P: -0.55419505
• Molar Refractivity: 56.1438 cm^3
• Polarizability: 21.327244 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false