[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C25H31BrFNO3 — CID 155558054

IUPAC[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(CCCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H31FNO3.BrH/c1-27(16-8-15-26)21-13-14-22(27)18-23(17-21)30-24(28)25(29,19-9-4-2-5-10-19)20-11-6-3-7-12-20;/h2-7,9-12,21-23,29H,8,13-18H2,1H3;1H/q+1;/p-1
InChIKeyWVVOJXLJTBFDCE-UHFFFAOYSA-M
MW492.43 g/mol
LogP0.97
Rot. Bonds7

About [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 155558054) has the molecular formula C25H31BrFNO3 and a molecular weight of 492.43 g/mol. Its IUPAC name is [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID155558054
Molecular FormulaC25H31BrFNO3
Molecular Weight492.43 g/mol
Exact Mass491.15
IUPAC Name[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(CCCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C25H31FNO3.BrH/c1-27(16-8-15-26)21-13-14-22(27)18-23(17-21)30-24(28)25(29,19-9-4-2-5-10-19)20-11-6-3-7-12-20;/h2-7,9-12,21-23,29H,8,13-18H2,1H3;1H/q+1;/p-1
InChIKeyWVVOJXLJTBFDCE-UHFFFAOYSA-M
XLogP0.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 6917780
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 3057552
[8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 110180933
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
propan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
CID 139200328
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902221
(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
CID 163983067
[2-oxo-1,1-diphenyl-2-[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl]oxyethyl] 2-hydroxy-2,2-diphenylacetate chloride
CID 118072814

Frequently Asked Questions

What is the IUPAC name of [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 155558054) is [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is C[N+]1(CCCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is WVVOJXLJTBFDCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31FNO3.BrH/c1-27(16-8-15-26)21-13-14-22(27)18-23(17-21)30-24(28)25(29,19-9-4-2-5-10-19)20-11-6-3-7-12-20;/h2-7,9-12,21-23,29H,8,13-18H2,1H3;1H/q+1;/p-1.
What are the key properties of [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 492.43 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 155558054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).