tert-butyl 2-(pyridin-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase ID: 162536
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c1ccncc1C1N(CC=CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC=CCC1c1cccnc1)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O2/c1-15(2,3)19-14(18)17-10-5-4-8-13(17)12-7-6-9-16-11-12/h4-7,9,11,13H,8,10H2,1-3H3
• InChIKey: UWAWGJPFWVBKFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyridin-3-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(pyridin-3-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
• Synonyms: 3,6-Dihydro-[2,3'-bipyridine]-1(2H)-carboxylic Acid 1,1-Dimethylethyl Ester; rac-N-Boc Anatabine

Database IDs

• CAS Number: 1159977-12-4
• PubChem SID: 162256671
• PubChem CID: 46780854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2330077
• LogD (pH = 7.4): 2.3002868
• Log P: 2.3012342
• Molar Refractivity: 74.919 cm^3
• Polarizability: 28.76974 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B621260

Anatabine (A637500) derivative.