[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

C18H28NO3S+ — CID 70004011

IUPAC[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC[N+]1(C)CCC[C@@H](OC(=O)[C@](O)(c2cccs2)C2CCCC2)C1
InChIInChI=1S/C18H28NO3S/c1-19(2)11-5-9-15(13-19)22-17(20)18(21,14-7-3-4-8-14)16-10-6-12-23-16/h6,10,12,14-15,21H,3-5,7-9,11,13H2,1-2H3/q+1/t15-,18-/m1/s1
InChIKeySQWDPVFPJMBJHH-CRAIPNDOSA-N
MW338.49 g/mol
LogP2.91
Rot. Bonds4

About [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate

[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (PubChem CID 70004011) has the molecular formula C18H28NO3S+ and a molecular weight of 338.49 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
PubChem CID70004011
Molecular FormulaC18H28NO3S+
Molecular Weight338.49 g/mol
Exact Mass338.18
IUPAC Name[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
SMILESC[N+]1(C)CCC[C@@H](OC(=O)[C@](O)(c2cccs2)C2CCCC2)C1
InChIInChI=1S/C18H28NO3S/c1-19(2)11-5-9-15(13-19)22-17(20)18(21,14-7-3-4-8-14)16-10-6-12-23-16/h6,10,12,14-15,21H,3-5,7-9,11,13H2,1-2H3/q+1/t15-,18-/m1/s1
InChIKeySQWDPVFPJMBJHH-CRAIPNDOSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate with MolForge

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Related Compounds

[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;methane
CID 159400023
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
CID 91137322
[(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
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
2-methylbut-3-yn-2-yl 2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 15752897

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The IUPAC name of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate (CID 70004011) is [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The canonical SMILES for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is C[N+]1(C)CCC[C@@H](OC(=O)[C@](O)(c2cccs2)C2CCCC2)C1.
What is the InChIKey of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
The InChIKey is SQWDPVFPJMBJHH-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H28NO3S/c1-19(2)11-5-9-15(13-19)22-17(20)18(21,14-7-3-4-8-14)16-10-6-12-23-16/h6,10,12,14-15,21H,3-5,7-9,11,13H2,1-2H3/q+1/t15-,18-/m1/s1.
What are the key properties of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate?
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate has a molecular weight of 338.49 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate is sourced from PubChem (CID 70004011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).