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

• ChemBase ID: 62921
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: C(=O)(N1CC(c2nc(CCC(=O)O)ccc2)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CCc1cccc(n1)C1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-5-6-13(12-20)15-8-4-7-14(19-15)9-10-16(21)22/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,21,22)
• InChIKey: MNFMJMZXQVKADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606176
• PubChem SID: 162028660
• PubChem CID: 66509363

CALCULATED PROPERTIES

• Acid pKa: 3.4449759
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.96888405
• LogD (pH = 7.4): -0.6948632
• Log P: 1.7538446
• Molar Refractivity: 89.2501 cm^3
• Polarizability: 35.078197 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