[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride

C21H28ClF2NO4 — CID 69080139

IUPAC[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
SMILESO=C(O[C@@H]1CC[N+]2(CCOCC2)C1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.[Cl-]
InChIInChI=1S/C21H28F2NO4.ClH/c22-20(23)8-6-17(14-20)21(26,16-4-2-1-3-5-16)19(25)28-18-7-9-24(15-18)10-12-27-13-11-24;/h1-5,17-18,26H,6-15H2;1H/q+1;/p-1/t17-,18-,21+;/m1./s1
InChIKeyHFBVNOGNGXOXAU-HEKBBQJGSA-M
MW431.91 g/mol
LogP-0.52
Rot. Bonds4

About [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride

[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride (PubChem CID 69080139) has the molecular formula C21H28ClF2NO4 and a molecular weight of 431.91 g/mol. Its IUPAC name is [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride.

Molecular Properties

Compound Name[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
PubChem CID69080139
Molecular FormulaC21H28ClF2NO4
Molecular Weight431.91 g/mol
Exact Mass431.17
IUPAC Name[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride
SMILESO=C(O[C@@H]1CC[N+]2(CCOCC2)C1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.[Cl-]
InChIInChI=1S/C21H28F2NO4.ClH/c22-20(23)8-6-17(14-20)21(26,16-4-2-1-3-5-16)19(25)28-18-7-9-24(15-18)10-12-27-13-11-24;/h1-5,17-18,26H,6-15H2;1H/q+1;/p-1/t17-,18-,21+;/m1./s1
InChIKeyHFBVNOGNGXOXAU-HEKBBQJGSA-M
XLogP-0.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-azoniaspiro[4.4]nonan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 69078052
trans-(1R,3R)-3-[(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetyl]oxycyclopentane-1-carboxylic acid
CID 69081714
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 3059296
5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 3059297
1,4,5,6-tetrahydropyrimidin-5-yl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594438
(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
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate chloride
CID 67246707
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901

Frequently Asked Questions

What is the IUPAC name of [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride?
The IUPAC name of [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride (CID 69080139) is [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride.
What is the SMILES notation for [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride?
The canonical SMILES for [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride is O=C(O[C@@H]1CC[N+]2(CCOCC2)C1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1.[Cl-].
What is the InChIKey of [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride?
The InChIKey is HFBVNOGNGXOXAU-HEKBBQJGSA-M. The full InChI is InChI=1S/C21H28F2NO4.ClH/c22-20(23)8-6-17(14-20)21(26,16-4-2-1-3-5-16)19(25)28-18-7-9-24(15-18)10-12-27-13-11-24;/h1-5,17-18,26H,6-15H2;1H/q+1;/p-1/t17-,18-,21+;/m1./s1.
What are the key properties of [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride?
[(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride has a molecular weight of 431.91 g/mol, XLogP of -0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-8-oxa-5-azoniaspiro[4.5]decan-3-yl] (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate chloride is sourced from PubChem (CID 69080139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).