(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol

C13H18N2O — CID 49780189

IUPAC(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESC1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)O
InChIInChI=1S/C13H18N2O/c16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h1-2,5,9,11-13,16H,3-4,6-8H2/t12-,13+/m0/s1
InChIKeyCKDDUULIRPQPSS-QWHCGFSZSA-N
MW218.29 g/mol
LogP1.10
Rot. Bonds2

About (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol

(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 49780189) has the molecular formula C13H18N2O and a molecular weight of 218.29 g/mol. Its IUPAC name is (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID49780189
Molecular FormulaC13H18N2O
Molecular Weight218.29 g/mol
Exact Mass218.14
IUPAC Name(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESC1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)O
InChIInChI=1S/C13H18N2O/c16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h1-2,5,9,11-13,16H,3-4,6-8H2/t12-,13+/m0/s1
InChIKeyCKDDUULIRPQPSS-QWHCGFSZSA-N
XLogP1.10
TPSA36.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity238

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-Pyridinyl)-1-azabicyclo(2.2.2)octane
CID 10176454
[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-phenylcarbamate
CID 49783248
2-(Pyridin-3-ylmethyl)quinuclidine bis(2,2,2-trifluoroacetate)
CID 10130418
2-Phenyl-2-(piperidin-1-yl)-1,1-di(pyridin-3-yl)ethanol
CID 11595633
(3S,5S)-1-methyl-5-pyridin-3-ylpyrrolidin-3-ol
CID 12960088
[(3S,5S)-1-methyl-5-pyridin-3-ylpyrrolidin-3-yl]methanol
CID 12960091
[(3R,5S)-1-methyl-5-pyridin-3-ylpyrrolidin-3-yl]methanol
CID 12960092
[(2S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methanol
CID 13292843
3-[2-(3-Pyridinyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 18936264
Phenyl-carbamic acid (2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 10359708
Benzyl-carbamic acid (2R,3R)-2-pyridin-3-ylmethyl-1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 44401699
13-[1-[13-[1-[13-[1-(13-Pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide
CID 70696237

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 49780189) is (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol is C1CN2CCC1[C@H]([C@@H]2CC3=CN=CC=C3)O.
What is the InChIKey of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is CKDDUULIRPQPSS-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-11-3-6-15(7-4-11)12(13)8-10-2-1-5-14-9-10/h1-2,5,9,11-13,16H,3-4,6-8H2/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 218.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 49780189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).