tert-butyl 2-(pyridin-3-yl)piperidine-1-carboxylate

• ChemBase ID: 163185
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: c1ccncc1C1N(CCCC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-5-4-8-13(17)12-7-6-9-16-11-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3
• InChIKey: QNCDRZOVLOOHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyridin-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(pyridin-3-yl)piperidine-1-carboxylate
• Synonyms: 2-(3-Pyridinyl)-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl Anabasine

Database IDs

• CAS Number: 154874-91-6
• PubChem SID: 162257320
• PubChem CID: 11032699

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4387252
• LogD (pH = 7.4): 2.5062966
• Log P: 2.5072484
• Molar Refractivity: 73.9564 cm^3
• Polarizability: 29.01181 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - B690288

Anabasine derivative.