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

C13H18N2O — CID 52988001

IUPAC(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
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-STQMWFEESA-N
MW218.30 g/mol
LogP1.08
Rot. Bonds2

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

(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 52988001) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID52988001
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol
SMILESO[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
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-STQMWFEESA-N
XLogP1.08
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 87950120
CID 87950120
3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
CID 71147626
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-bromophenyl)carbamate
CID 10024910
[(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)carbamate
CID 10066786
1-(4-bromophenyl)-3-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 10476928
(2S,3R)-1-propyl-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 97470194
(4-bromophenyl)-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]carbamic acid;hydrochloride
CID 66775508
3,5-difluoro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide;hydrochloride
CID 46847423
1-(4-methylphenyl)-1-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]urea
CID 140510089
4-methylsulfanyl-2-[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]aniline
CID 141325762
3-chloro-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 71457319
[2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl] N-pentylcarbamate
CID 66776189

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol (CID 52988001) is (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol is O[C@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is CKDDUULIRPQPSS-STQMWFEESA-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,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol?
(2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 218.30 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 52988001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).