2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid

C14H16N2O3 — CID 117050546

IUPAC2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid
SMILESO=C(O)C1CC2CCC1CN2C(=O)c1cccnc1
InChIInChI=1S/C14H16N2O3/c17-13(9-2-1-5-15-7-9)16-8-10-3-4-11(16)6-12(10)14(18)19/h1-2,5,7,10-12H,3-4,6,8H2,(H,18,19)
InChIKeyHPSQPXQCMFDOHZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.41
Rot. Bonds2

About 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid

2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid (PubChem CID 117050546) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid.

Molecular Properties

Compound Name2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid
PubChem CID117050546
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid
SMILESO=C(O)C1CC2CCC1CN2C(=O)c1cccnc1
InChIInChI=1S/C14H16N2O3/c17-13(9-2-1-5-15-7-9)16-8-10-3-4-11(16)6-12(10)14(18)19/h1-2,5,7,10-12H,3-4,6,8H2,(H,18,19)
InChIKeyHPSQPXQCMFDOHZ-UHFFFAOYSA-N
XLogP1.41
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone
CID 117050463
6-azabicyclo[3.2.1]octan-6-yl(pyridin-3-yl)methanone
CID 117050693
1-(pyridine-3-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918253
pyridin-3-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122270184
2,6-diazabicyclo[3.2.2]nonan-6-yl(pyridin-3-yl)methanone
CID 117050381
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98780270
(2-methyl-3-phenylpyrrolidin-1-yl)-pyridin-3-ylmethanone
CID 110868702
(2,5-dimethylmorpholin-4-yl)-pyridin-3-ylmethanone
CID 110727642
pyridin-3-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178011

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
The IUPAC name of 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid (CID 117050546) is 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid.
What is the SMILES notation for 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
The canonical SMILES for 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid is O=C(O)C1CC2CCC1CN2C(=O)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
The InChIKey is HPSQPXQCMFDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c17-13(9-2-1-5-15-7-9)16-8-10-3-4-11(16)6-12(10)14(18)19/h1-2,5,7,10-12H,3-4,6,8H2,(H,18,19).
What are the key properties of 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid?
2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid has a molecular weight of 260.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid is sourced from PubChem (CID 117050546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).