5-(methoxycarbonyl)-5-methyl-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid dihydrochloride

• ChemBase ID: 44434
• Molecular Formular: C13H18Cl2N2O4
• Molecular Mass: 337.19902
• Monoisotopic Mass: 336.06436243
• SMILES: C1(C(NC(C1)(C(=O)OC)C)c1cnccc1)C(=O)O.Cl.Cl
• Canonical SMILES: COC(=O)C1(C)CC(C(N1)c1cccnc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C13H16N2O4.2ClH/c1-13(12(18)19-2)6-9(11(16)17)10(15-13)8-4-3-5-14-7-8;;/h3-5,7,9-10,15H,6H2,1-2H3,(H,16,17);2*1H
• InChIKey: OBHUGOOAEPEOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)-5-methyl-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid dihydrochloride
• IUPAC Traditional name: 5-(methoxycarbonyl)-5-methyl-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid dihydrochloride
• Synonyms: 5-(Methoxycarbonyl)-5-methyl-2-(3-pyridinyl)-3-pyrrolidinecarboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD09027166
• PubChem SID: 162049197
• PubChem CID: 18526277

CALCULATED PROPERTIES

• Acid pKa: 2.7906876
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9576051
• LogD (pH = 7.4): -2.6265645
• Log P: -1.9439541
• Molar Refractivity: 65.7585 cm^3
• Polarizability: 26.292383 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%