4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyridine-2-carboxylic acid

• ChemBase ID: 309169
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N1CCC(c2cc(C(=O)O)ncc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(c1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H22N2O4/c1-16(2,3)22-15(21)18-8-5-11(6-9-18)12-4-7-17-13(10-12)14(19)20/h4,7,10-11H,5-6,8-9H2,1-3H3,(H,19,20)
• InChIKey: YSGQUFXRIPIBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[1-(tert-butoxycarbonyl)piperidin-4-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[1-(tert-butoxycarbonyl)-4-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42042977
• LogD (pH = 7.4): -0.9701552
• Log P: 0.7359889
• Molar Refractivity: 81.2014 cm^3
• Polarizability: 31.392387 Å^3
• Polar Surface Area: 79.73 Å^2