[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate

C17H24NO5+ — CID 7630514

IUPAC[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2C[NH+]3CCC2CC3)cc(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-20-13-8-12(9-14(21-2)16(13)22-3)17(19)23-15-10-18-6-4-11(15)5-7-18/h8-9,11,15H,4-7,10H2,1-3H3/p+1/t15-/m1/s1
InChIKeyQTZICPYJFRDZEN-OAHLLOKOSA-O
MW322.38 g/mol
LogP0.55
Rot. Bonds5

About [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate

[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate (PubChem CID 7630514) has the molecular formula C17H24NO5+ and a molecular weight of 322.38 g/mol. Its IUPAC name is [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
PubChem CID7630514
Molecular FormulaC17H24NO5+
Molecular Weight322.38 g/mol
Exact Mass322.16
IUPAC Name[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H]2C[NH+]3CCC2CC3)cc(OC)c1OC
InChIInChI=1S/C17H23NO5/c1-20-13-8-12(9-14(21-2)16(13)22-3)17(19)23-15-10-18-6-4-11(15)5-7-18/h8-9,11,15H,4-7,10H2,1-3H3/p+1/t15-/m1/s1
InChIKeyQTZICPYJFRDZEN-OAHLLOKOSA-O
XLogP0.55
TPSA58.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
CID 3637197
(1-methylpiperidin-1-ium-4-yl) 3,4,5-trimethoxybenzoate chloride
CID 44662663
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
1-azoniabicyclo[2.2.2]octan-3-yl acetate
CID 78428589
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(1-tert-butylazetidin-3-yl) 3,4,5-trimethoxybenzoate;hydrochloride
CID 154769621
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
(3,4,5-trimethoxybenzoyl)sulfonyl-(3,4,5-trimethoxyphenyl)methanone
CID 88824717
(2-cyclopropylcyclobutyl) 7-methoxy-2-methylindazole-5-carboxylate
CID 166340182
2-oxobutanoyl 3,4,5-trimethoxybenzoate
CID 88749228
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid;methyl 3,4,5-trimethoxybenzoate
CID 155589810

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate (CID 7630514) is [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H]2C[NH+]3CCC2CC3)cc(OC)c1OC.
What is the InChIKey of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is QTZICPYJFRDZEN-OAHLLOKOSA-O. The full InChI is InChI=1S/C17H23NO5/c1-20-13-8-12(9-14(21-2)16(13)22-3)17(19)23-15-10-18-6-4-11(15)5-7-18/h8-9,11,15H,4-7,10H2,1-3H3/p+1/t15-/m1/s1.
What are the key properties of [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate?
[(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 322.38 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azoniabicyclo[2.2.2]octan-3-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 7630514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).