[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide

C21H28BrF2NO3 — CID 69078052

IUPAC[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
SMILESO=C(O[C@@H]1CC[N+]2(CCCC2)C1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.[Br-]
InChIInChI=1S/C21H28F2NO3.BrH/c22-20(23)10-8-17(14-20)21(26,16-6-2-1-3-7-16)19(25)27-18-9-13-24(15-18)11-4-5-12-24;/h1-3,6-7,17-18,26H,4-5,8-15H2;1H/q+1;/p-1/t17-,18-,21+;/m1./s1
InChIKeyHOKVUAUZTJFVQJ-HEKBBQJGSA-M
MW460.36 g/mol
LogP0.24
Rot. Bonds4

About [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide

[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (PubChem CID 69078052) has the molecular formula C21H28BrF2NO3 and a molecular weight of 460.36 g/mol. Its IUPAC name is [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
PubChem CID69078052
Molecular FormulaC21H28BrF2NO3
Molecular Weight460.36 g/mol
Exact Mass459.12
IUPAC Name[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
SMILESO=C(O[C@@H]1CC[N+]2(CCCC2)C1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.[Br-]
InChIInChI=1S/C21H28F2NO3.BrH/c22-20(23)10-8-17(14-20)21(26,16-6-2-1-3-7-16)19(25)27-18-9-13-24(15-18)11-4-5-12-24;/h1-3,6-7,17-18,26H,4-5,8-15H2;1H/q+1;/p-1/t17-,18-,21+;/m1./s1
InChIKeyHOKVUAUZTJFVQJ-HEKBBQJGSA-M
XLogP0.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 50.24
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

[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
CID 69080139
5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 3059297
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 3059296
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594438
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594451
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(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] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 21356427
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide (CID 69078052) is [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is O=C(O[C@@H]1CC[N+]2(CCCC2)C1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.[Br-].
What is the InChIKey of [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?
The InChIKey is HOKVUAUZTJFVQJ-HEKBBQJGSA-M. The full InChI is InChI=1S/C21H28F2NO3.BrH/c22-20(23)10-8-17(14-20)21(26,16-6-2-1-3-7-16)19(25)27-18-9-13-24(15-18)11-4-5-12-24;/h1-3,6-7,17-18,26H,4-5,8-15H2;1H/q+1;/p-1/t17-,18-,21+;/m1./s1.
What are the key properties of [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide?
[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide has a molecular weight of 460.36 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 69078052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).