1-[(tert-butoxy)carbonyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 76352
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: N1(C(=O)OC(C)(C)C)CC(C(=O)O)(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(Cc1ccccn1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O4/c1-16(2,3)23-15(22)19-10-6-8-17(12-19,14(20)21)11-13-7-4-5-9-18-13/h4-5,7,9H,6,8,10-12H2,1-3H3,(H,20,21)
• InChIKey: QLRFGRWPXIPAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(tert-butyl)oxycarbonyl]-3-Pyridin-2-ylmethylpiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03840044
• PubChem SID: 162041258
• PubChem CID: 3453740

CALCULATED PROPERTIES

• Acid pKa: 3.999376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7355123
• LogD (pH = 7.4): -0.931223
• Log P: 1.2908409
• Molar Refractivity: 84.5327 cm^3
• Polarizability: 33.246338 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true