[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C21H24BrNO3 — CID 11987514

IUPAC[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESO=C(O[C@H]1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H23NO3.BrH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-10,16,19,24H,11-15H2;1H/t19-;/m0./s1
InChIKeyRGFMSSKCJOFARN-FYZYNONXSA-N
MW418.33 g/mol
LogP-1.85
Rot. Bonds4

About [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 11987514) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID11987514
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESO=C(O[C@H]1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H23NO3.BrH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-10,16,19,24H,11-15H2;1H/t19-;/m0./s1
InChIKeyRGFMSSKCJOFARN-FYZYNONXSA-N
XLogP-1.85
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 11987514) is [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is O=C(O[C@H]1C[NH+]2CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is RGFMSSKCJOFARN-FYZYNONXSA-N. The full InChI is InChI=1S/C21H23NO3.BrH/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-10,16,19,24H,11-15H2;1H/t19-;/m0./s1.
What are the key properties of [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 418.33 g/mol, XLogP of -1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 11987514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).