(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

C53H73N2O12S2+ — CID 159809242

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C19H28NO3.C18H25NO3.2C8H10O3S/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;2*1-7-3-5-8(6-4-7)12(9,10)11-2/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3;2*3-6H,1-2H3/q+1;;;
InChIKeyGCNAYNMDQTXTLH-UHFFFAOYSA-N
MW994.30 g/mol
LogP7.43
Rot. Bonds12

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 159809242) has the molecular formula C53H73N2O12S2+ and a molecular weight of 994.30 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID159809242
Molecular FormulaC53H73N2O12S2+
Molecular Weight994.30 g/mol
Exact Mass993.46
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C19H28NO3.C18H25NO3.2C8H10O3S/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;2*1-7-3-5-8(6-4-7)12(9,10)11-2/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3;2*3-6H,1-2H3/q+1;;;
InChIKeyGCNAYNMDQTXTLH-UHFFFAOYSA-N
XLogP7.43
TPSA183.04 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.30
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,1-dimethylpyrrolidin-1-ium-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(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
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[(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-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[(3R)-1-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;(3R)-1-methylpyrrolidin-3-ol;[(3R)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 90858717
sodium;carbon dioxide;2-cyclopentyl-2-hydroxy-2-phenylacetic acid;bis((1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);methane;methanol;bis(4-methylbenzenesulfonate);(3-methylcyclopentyl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;methyl 4-methylbenzenesulfonate;3-methyl-5-nitrobenzoic acid;1-methylpyrrolidin-3-ol;bis((1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate);3-nitrobenzoic acid;hydroxide;hydrate
CID 157303938
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 159809242) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate is CN1CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.COS(=O)(=O)c1ccc(C)cc1.COS(=O)(=O)c1ccc(C)cc1.C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is GCNAYNMDQTXTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO3.C18H25NO3.2C8H10O3S/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;1-19-12-11-16(13-19)22-17(20)18(21,15-9-5-6-10-15)14-7-3-2-4-8-14;2*1-7-3-5-8(6-4-7)12(9,10)11-2/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2-4,7-8,15-16,21H,5-6,9-13H2,1H3;2*3-6H,1-2H3/q+1;;;.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 994.30 g/mol, XLogP of 7.43, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;bis(methyl 4-methylbenzenesulfonate);(1-methylpyrrolidin-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 159809242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).