6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid

C13H15BrN2O3 — CID 150465809

IUPAC6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)N1CC2CCC1C(Oc1ccc(Br)cn1)C2
InChIInChI=1S/C13H15BrN2O3/c14-9-2-4-12(15-6-9)19-11-5-8-1-3-10(11)16(7-8)13(17)18/h2,4,6,8,10-11H,1,3,5,7H2,(H,17,18)
InChIKeyHQTCOEYFLURBTC-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.75
Rot. Bonds2

About 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid

6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 150465809) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID150465809
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)N1CC2CCC1C(Oc1ccc(Br)cn1)C2
InChIInChI=1S/C13H15BrN2O3/c14-9-2-4-12(15-6-9)19-11-5-8-1-3-10(11)16(7-8)13(17)18/h2,4,6,8,10-11H,1,3,5,7H2,(H,17,18)
InChIKeyHQTCOEYFLURBTC-UHFFFAOYSA-N
XLogP2.75
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118876833
[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118876561
[6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]-[6-methyl-3-(triazol-2-yl)-2,3-dihydropyridin-2-yl]methanone
CID 146514112
(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane
CID 131746293
6-[5-(trifluoromethyl)pyrazin-2-yl]oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 90416346
[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 175790649
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702375
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790688
6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 152607660
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702394
[6-methyl-2-(3-methyl-2-pyridinyl)-3-pyridinyl]-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 126745695
[2-(5-fluoropyrimidin-2-yl)-3-pyridinyl]-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876746

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid (CID 150465809) is 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)N1CC2CCC1C(Oc1ccc(Br)cn1)C2.
What is the InChIKey of 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is HQTCOEYFLURBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-2-4-12(15-6-9)19-11-5-8-1-3-10(11)16(7-8)13(17)18/h2,4,6,8,10-11H,1,3,5,7H2,(H,17,18).
What are the key properties of 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid?
6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 150465809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).