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

• ChemBase ID: 188338
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: N1(C(=O)c2cnccc2)C(C(=O)O)CCC1.Cl
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cccnc1.Cl
• InChI: InChI=1S/C11H12N2O3.ClH/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);1H
• InChIKey: QEBZWCPUTNTXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244248
• PubChem CID: 20106709

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

Product Information

• Salt Data: HCl
• Description: L* Tautomers
• Classification: Rare Derivatives of Natural Compounds