[1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

C32H36FN2O5+ — CID 11364811

IUPAC[1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCOc1cc(C(=O)NCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)ccc1F
InChIInChI=1S/C32H35FN2O5/c1-39-28-21-24(13-14-27(28)33)30(36)34-17-8-18-35-19-15-23(16-20-35)29(22-35)40-31(37)32(38,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-14,21,23,29,38H,8,15-20,22H2,1H3/p+1
InChIKeyIYZLMRLYENRRGI-UHFFFAOYSA-O
MW547.65 g/mol
LogP4.04
Rot. Bonds10

About [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate

[1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 11364811) has the molecular formula C32H36FN2O5+ and a molecular weight of 547.65 g/mol. Its IUPAC name is [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID11364811
Molecular FormulaC32H36FN2O5+
Molecular Weight547.65 g/mol
Exact Mass547.26
IUPAC Name[1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
SMILESCOc1cc(C(=O)NCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)ccc1F
InChIInChI=1S/C32H35FN2O5/c1-39-28-21-24(13-14-27(28)33)30(36)34-17-8-18-35-19-15-23(16-20-35)29(22-35)40-31(37)32(38,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-14,21,23,29,38H,8,15-20,22H2,1H3/p+1
InChIKeyIYZLMRLYENRRGI-UHFFFAOYSA-O
XLogP4.04
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.65
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[(3,4-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11249928
[1-[3-[(4-chlorobenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11410031
[(3R)-1-[3-[(3,5-dimethoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497081
[(3R)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422483
[1-[3-(pyridine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11397900
[1-[3-(3,3-dimethylbutanoylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11752243
2-[[1-[3-(naphthalene-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1,1-diphenylethanolate
CID 11203630
[(3R)-1-[2-[(3,5-dimethoxybenzoyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 67497253
[1-[3-[(2-methylsulfonylbenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11284599
[(3R)-1-[2-[(4-methoxythiophene-3-carbonyl)amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 67497724
2,2,2-trifluoroacetate;[(3R)-1-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422569
2,2,2-trifluoroacetate;[(3R)-1-[3-[[2-(trifluoromethyl)benzoyl]amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422503

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate (CID 11364811) is [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is COc1cc(C(=O)NCCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)ccc1F.
What is the InChIKey of [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is IYZLMRLYENRRGI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35FN2O5/c1-39-28-21-24(13-14-27(28)33)30(36)34-17-8-18-35-19-15-23(16-20-35)29(22-35)40-31(37)32(38,25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-14,21,23,29,38H,8,15-20,22H2,1H3/p+1.
What are the key properties of [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate?
[1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 547.65 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(4-fluoro-3-methoxybenzoyl)amino]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 11364811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).