5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C21H30BrNO3 — CID 3059297

IUPAC5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESO=C(OC1CC[N+]2(CCCC2)C1)C(O)(c1ccccc1)C1CCCC1.[Br-]
InChIInChI=1S/C21H30NO3.BrH/c23-20(25-19-12-15-22(16-19)13-6-7-14-22)21(24,18-10-4-5-11-18)17-8-2-1-3-9-17;/h1-3,8-9,18-19,24H,4-7,10-16H2;1H/q+1;/p-1
InChIKeyGTUXEJNOHYZMBF-UHFFFAOYSA-M
MW424.38 g/mol
LogP-0.01
Rot. Bonds4

About 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 3059297) has the molecular formula C21H30BrNO3 and a molecular weight of 424.38 g/mol. Its IUPAC name is 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
PubChem CID3059297
Molecular FormulaC21H30BrNO3
Molecular Weight424.38 g/mol
Exact Mass423.14
IUPAC Name5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESO=C(OC1CC[N+]2(CCCC2)C1)C(O)(c1ccccc1)C1CCCC1.[Br-]
InChIInChI=1S/C21H30NO3.BrH/c23-20(25-19-12-15-22(16-19)13-6-7-14-22)21(24,18-10-4-5-11-18)17-8-2-1-3-9-17;/h1-3,8-9,18-19,24H,4-7,10-16H2;1H/q+1;/p-1
InChIKeyGTUXEJNOHYZMBF-UHFFFAOYSA-M
XLogP-0.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 5-0.01
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

5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 3059296
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319

Frequently Asked Questions

What is the IUPAC name of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 3059297) is 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is O=C(OC1CC[N+]2(CCCC2)C1)C(O)(c1ccccc1)C1CCCC1.[Br-].
What is the InChIKey of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The InChIKey is GTUXEJNOHYZMBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30NO3.BrH/c23-20(25-19-12-15-22(16-19)13-6-7-14-22)21(24,18-10-4-5-11-18)17-8-2-1-3-9-17;/h1-3,8-9,18-19,24H,4-7,10-16H2;1H/q+1;/p-1.
What are the key properties of 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 424.38 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 3059297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).