4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid

C14H17NO3 — CID 117053480

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
SMILESO=C(O)c1ccc(OC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H17NO3/c16-14(17)11-1-3-12(4-2-11)18-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2,(H,16,17)
InChIKeyVCTQAJJICFOSKT-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.86
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid

4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid (PubChem CID 117053480) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
PubChem CID117053480
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
SMILESO=C(O)c1ccc(OC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H17NO3/c16-14(17)11-1-3-12(4-2-11)18-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2,(H,16,17)
InChIKeyVCTQAJJICFOSKT-UHFFFAOYSA-N
XLogP1.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid with MolForge

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Related Compounds

ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
3-amino-4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117095842
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
CID 129388136
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
CID 11437857
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
bis(N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]anilino) (E)-but-2-enedioate
CID 87833273
N-[4-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]phenyl]methanesulfonamide;(E)-but-2-enedioic acid
CID 69438181
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
CID 11359174
5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
CID 69431498
1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate
CID 67133395

Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid (CID 117053480) is 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid is O=C(O)c1ccc(OC2CN3CCC2CC3)cc1.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
The InChIKey is VCTQAJJICFOSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-14(17)11-1-3-12(4-2-11)18-13-9-15-7-5-10(13)6-8-15/h1-4,10,13H,5-9H2,(H,16,17).
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid?
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid has a molecular weight of 247.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid is sourced from PubChem (CID 117053480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).