1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate

C20H22N2O3 — CID 3057331

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1cccnc1
InChIInChI=1S/C20H22N2O3/c23-19(25-18-14-22-11-8-15(18)9-12-22)20(24,16-5-2-1-3-6-16)17-7-4-10-21-13-17/h1-7,10,13,15,18,24H,8-9,11-12,14H2
InChIKeyCYPZSLGGUMQHIK-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.95
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate (PubChem CID 3057331) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate
PubChem CID3057331
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1cccnc1
InChIInChI=1S/C20H22N2O3/c23-19(25-18-14-22-11-8-15(18)9-12-22)20(24,16-5-2-1-3-6-16)17-7-4-10-21-13-17/h1-7,10,13,15,18,24H,8-9,11-12,14H2
InChIKeyCYPZSLGGUMQHIK-UHFFFAOYSA-N
XLogP1.95
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(R)-3-((R)-3-methoxyquinuclidin-3-yl)-1-phenyl-1-(pyridin-3-yl)prop-2-yn-1-ol
CID 9946298
[(3R)-1-(3-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399406
3-(3-Methoxyquinuclidin-3-yl)-1-phenyl-1-(pyridin-3-yl)prop-2-yn-1-ol
CID 44406481
1-(6-Fluoropyridin-3-yl)-3-(3-methoxyquinuclidin-3-yl)-1-phenylprop-2-yn-1-ol
CID 44406662
1-(2-Fluoropyridin-3-yl)-3-(3-methoxyquinuclidin-3-yl)-1-phenylprop-2-yn-1-ol
CID 44406686
[(3R)-1-(3-pyridin-4-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57390665
1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-3-ylmethylidene)indene-1-carboxylate
CID 9998508
(S)-3-((R)-3-methoxyquinuclidin-3-yl)-1-phenyl-1-(pyridin-3-yl)prop-2-yn-1-ol
CID 44406520
1-azabicyclo[2.2.2]octan-3-yl (3E)-3-(pyridin-4-ylmethylidene)indene-1-carboxylate
CID 10066972
[(3R)-1-(2-pyridin-3-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57400155
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine-5-carboxylic acid, 10,11-dihydro-5-hydroxy-, (1-methyl-2-piperidyl)methyl ester
CID 36691
5H-Benzo(4,5)cyclohepta(1,2-b)pyridine-5-carboxylic acid, 10,11-dihydro-5-hydroxy-, 2-(dimethylamino)ethyl ester
CID 36690

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate (CID 3057331) is 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate is O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1cccnc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate?
The InChIKey is CYPZSLGGUMQHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(25-18-14-22-11-8-15(18)9-12-22)20(24,16-5-2-1-3-6-16)17-7-4-10-21-13-17/h1-7,10,13,15,18,24H,8-9,11-12,14H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate has a molecular weight of 338.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-phenyl-2-pyridin-3-ylacetate is sourced from PubChem (CID 3057331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).