3-(6-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyridin-2-yl)propanoic acid dihydrochloride

• ChemBase ID: 62950
• Molecular Formular: C18H28Cl2N2O4
• Molecular Mass: 407.33192
• Monoisotopic Mass: 406.14261275
• SMILES: C(=O)(N1CCC(c2nc(CCC(=O)O)ccc2)CC1)OC(C)(C)C.Cl.Cl
• Canonical SMILES: O=C(N1CCC(CC1)c1cccc(n1)CCC(=O)O)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C18H26N2O4.2ClH/c1-18(2,3)24-17(23)20-11-9-13(10-12-20)15-6-4-5-14(19-15)7-8-16(21)22;;/h4-6,13H,7-12H2,1-3H3,(H,21,22);2*1H
• InChIKey: SVHABWDCWUMVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyridin-2-yl)propanoic acid dihydrochloride
• IUPAC Traditional name: 3-{6-[1-(tert-butoxycarbonyl)piperidin-4-yl]pyridin-2-yl}propanoic acid dihydrochloride
• Synonyms: 6-(2-Carboxy-ethyl)-3',4',5',6'-tetrahydro-2'H-[2,4']bipyridinyl-1'-carboxylic acid tert-butyl ester dihydrochloride

Database IDs

• MDL Number: MFCD21606199
• PubChem SID: 162028689
• PubChem CID: 71298921

CALCULATED PROPERTIES

• Acid pKa: 3.5277483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9439782
• LogD (pH = 7.4): -0.7534387
• Log P: 1.645043
• Molar Refractivity: 89.4041 cm^3
• Polarizability: 35.07832 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false