[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C20H24BrNO3 — CID 76965754

IUPAC[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C20H24NO3.BrH/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18,23H,13-15H2,1-2H3;1H/q+1;/p-1/t18-;/m1./s1
InChIKeyGXDDWKSWODZCSV-GMUIIQOCSA-M
MW406.32 g/mol
LogP-0.68
Rot. Bonds4

About [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 76965754) has the molecular formula C20H24BrNO3 and a molecular weight of 406.32 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID76965754
Molecular FormulaC20H24BrNO3
Molecular Weight406.32 g/mol
Exact Mass405.09
IUPAC Name[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
InChIInChI=1S/C20H24NO3.BrH/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18,23H,13-15H2,1-2H3;1H/q+1;/p-1/t18-;/m1./s1
InChIKeyGXDDWKSWODZCSV-GMUIIQOCSA-M
XLogP-0.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 5-0.68
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)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[(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
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-hydroxy-3-methyl-2-phenylhexanoate
CID 118232756
(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
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2,2-diphenyl-2-(2-phenylmethoxyethoxy)acetate
CID 23336632

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 76965754) is [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is C[N+]1(C)CC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-].
What is the InChIKey of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is GXDDWKSWODZCSV-GMUIIQOCSA-M. The full InChI is InChI=1S/C20H24NO3.BrH/c1-21(2)14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17;/h3-12,18,23H,13-15H2,1-2H3;1H/q+1;/p-1/t18-;/m1./s1.
What are the key properties of [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 406.32 g/mol, XLogP of -0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 76965754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).