1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate

C15H20NO3+ — CID 3637197

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2C[NH+]3CCC2CC3)cc1
InChIInChI=1S/C15H19NO3/c1-18-13-4-2-12(3-5-13)15(17)19-14-10-16-8-6-11(14)7-9-16/h2-5,11,14H,6-10H2,1H3/p+1
InChIKeyRTVDYLNYUUQEKN-UHFFFAOYSA-O
MW262.33 g/mol
LogP0.53
Rot. Bonds3

About 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate

1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate (PubChem CID 3637197) has the molecular formula C15H20NO3+ and a molecular weight of 262.33 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
PubChem CID3637197
Molecular FormulaC15H20NO3+
Molecular Weight262.33 g/mol
Exact Mass262.14
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC2C[NH+]3CCC2CC3)cc1
InChIInChI=1S/C15H19NO3/c1-18-13-4-2-12(3-5-13)15(17)19-14-10-16-8-6-11(14)7-9-16/h2-5,11,14H,6-10H2,1H3/p+1
InChIKeyRTVDYLNYUUQEKN-UHFFFAOYSA-O
XLogP0.53
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
CID 7630514
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 4-methoxybenzoate
CID 11817452
1-azoniabicyclo[2.2.2]octan-3-yl acetate
CID 78428589
[(3aR,6aR)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;ethane
CID 123797725
[(2R,4R,5S)-1,2,5-trimethylpiperidin-4-yl] 4-methoxybenzoate
CID 6545649
[(3S,3aS,6S,6aS)-6-(4-methoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-hydroxybenzoate
CID 70973267
[4-[[(6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 155032219
4-[4-(4-methoxyphenoxy)carbonylbenzoyl]oxycyclohexane-1-carboxylic acid
CID 131982159
[(3R,3aR,6R,6aR)-6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 88981890
[6-(4-prop-2-enoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 59583993
(6-methyloxan-3-yl) 4-methoxybenzoate
CID 161056106
pyrrolidin-3-yl 4-methoxybenzoate;hydrochloride
CID 53409824

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate (CID 3637197) is 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate is COc1ccc(C(=O)OC2C[NH+]3CCC2CC3)cc1.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate?
The InChIKey is RTVDYLNYUUQEKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19NO3/c1-18-13-4-2-12(3-5-13)15(17)19-14-10-16-8-6-11(14)7-9-16/h2-5,11,14H,6-10H2,1H3/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate?
1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate has a molecular weight of 262.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate is sourced from PubChem (CID 3637197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).