1-[(tert-butoxy)carbonyl]-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 76351
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1cccnc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-9-5-7-17(12-19,14(20)21)10-13-6-4-8-18-11-13/h4,6,8,11H,5,7,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: LNKSCFFYJGBNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)-3-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid; 3-(Pyridin-3-ylmethyl)piperidine-3-carboxylic acid, N-BOC protected

Database IDs

• MDL Number: MFCD03840045
• PubChem SID: 162041257
• PubChem CID: 3757075

CALCULATED PROPERTIES

• Acid pKa: 4.0896773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9199676
• LogD (pH = 7.4): -0.7305177
• Log P: 1.2329462
• Molar Refractivity: 84.9565 cm^3
• Polarizability: 33.245857 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant