[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C23H26BrNO3S2 — CID 158182111

IUPAC[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESCC(C)(c1ccccc1)[NH+]1CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C23H25NO3S2.BrH/c1-22(2,17-8-4-3-5-9-17)24-13-12-18(16-24)27-21(25)23(26,19-10-6-14-28-19)20-11-7-15-29-20;/h3-11,14-15,18,26H,12-13,16H2,1-2H3;1H/t18-;/m1./s1
InChIKeyFYSJOPWBGDZLPJ-GMUIIQOCSA-N
MW508.50 g/mol
LogP0.19
Rot. Bonds6

About [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 158182111) has the molecular formula C23H26BrNO3S2 and a molecular weight of 508.50 g/mol. Its IUPAC name is [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID158182111
Molecular FormulaC23H26BrNO3S2
Molecular Weight508.50 g/mol
Exact Mass507.05
IUPAC Name[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESCC(C)(c1ccccc1)[NH+]1CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C23H25NO3S2.BrH/c1-22(2,17-8-4-3-5-9-17)24-13-12-18(16-24)27-21(25)23(26,19-10-6-14-28-19)20-11-7-15-29-20;/h3-11,14-15,18,26H,12-13,16H2,1-2H3;1H/t18-;/m1./s1
InChIKeyFYSJOPWBGDZLPJ-GMUIIQOCSA-N
XLogP0.19
TPSA50.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11756556
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
[7-(methylamino)spiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 155669124
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 18443102
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11191882
[(3R)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 10437245

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 158182111) is [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is CC(C)(c1ccccc1)[NH+]1CC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-].
What is the InChIKey of [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is FYSJOPWBGDZLPJ-GMUIIQOCSA-N. The full InChI is InChI=1S/C23H25NO3S2.BrH/c1-22(2,17-8-4-3-5-9-17)24-13-12-18(16-24)27-21(25)23(26,19-10-6-14-28-19)20-11-7-15-29-20;/h3-11,14-15,18,26H,12-13,16H2,1-2H3;1H/t18-;/m1./s1.
What are the key properties of [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 508.50 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenylpropan-2-yl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 158182111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).