1-(4-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 45608
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: N1(C(=O)c2cc(ccn2)Cl)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1nccc(c1)Cl
• InChI: InChI=1S/C11H11ClN2O3/c12-7-3-4-13-8(6-7)10(15)14-5-1-2-9(14)11(16)17/h3-4,6,9H,1-2,5H2,(H,16,17)
• InChIKey: QHXNBROGMFPGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-chloropyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(4-Chloro-2-pyridinyl)carbonyl]proline

Database IDs

• MDL Number: MFCD12094728
• PubChem SID: 162050371
• PubChem CID: 386438

CALCULATED PROPERTIES

• Acid pKa: 3.0822034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2488092
• LogD (pH = 7.4): -2.3249192
• Log P: 1.1391978
• Molar Refractivity: 60.5766 cm^3
• Polarizability: 23.28303 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