[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C26H40NO5+ — CID 11706365

IUPAC[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCCCCCCOC(=O)C[N@+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C26H40NO5/c1-3-4-5-11-18-31-24(28)20-27(2)17-16-23(19-27)32-25(29)26(30,22-14-9-10-15-22)21-12-7-6-8-13-21/h6-8,12-13,22-23,30H,3-5,9-11,14-20H2,1-2H3/q+1/t23-,26-,27+/m0/s1
InChIKeyWGFDKSIXZVBGOS-MSLLRLGPSA-N
MW446.61 g/mol
LogP3.95
Rot. Bonds11

About [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 11706365) has the molecular formula C26H40NO5+ and a molecular weight of 446.61 g/mol. Its IUPAC name is [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID11706365
Molecular FormulaC26H40NO5+
Molecular Weight446.61 g/mol
Exact Mass446.29
IUPAC Name[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCCCCCCOC(=O)C[N@+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C26H40NO5/c1-3-4-5-11-18-31-24(28)20-27(2)17-16-23(19-27)32-25(29)26(30,22-14-9-10-15-22)21-12-7-6-8-13-21/h6-8,12-13,22-23,30H,3-5,9-11,14-20H2,1-2H3/q+1/t23-,26-,27+/m0/s1
InChIKeyWGFDKSIXZVBGOS-MSLLRLGPSA-N
XLogP3.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11570314
[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478317
[(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
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(3S)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 11706365) is [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is CCCCCCOC(=O)C[N@+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is WGFDKSIXZVBGOS-MSLLRLGPSA-N. The full InChI is InChI=1S/C26H40NO5/c1-3-4-5-11-18-31-24(28)20-27(2)17-16-23(19-27)32-25(29)26(30,22-14-9-10-15-22)21-12-7-6-8-13-21/h6-8,12-13,22-23,30H,3-5,9-11,14-20H2,1-2H3/q+1/t23-,26-,27+/m0/s1.
What are the key properties of [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 446.61 g/mol, XLogP of 3.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11706365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).