(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate

C19H30NO2S+ — CID 91137322

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
SMILESC[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1cccs1)C1CCCC1
InChIInChI=1S/C19H30NO2S/c1-19(15-7-4-5-8-15,17-9-6-14-23-17)18(21)22-16-10-12-20(2,3)13-11-16/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3/q+1/t19-/m1/s1
InChIKeyBAARGXWBKOQXOK-LJQANCHMSA-N
MW336.52 g/mol
LogP3.98
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate (PubChem CID 91137322) has the molecular formula C19H30NO2S+ and a molecular weight of 336.52 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
PubChem CID91137322
Molecular FormulaC19H30NO2S+
Molecular Weight336.52 g/mol
Exact Mass336.20
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
SMILESC[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1cccs1)C1CCCC1
InChIInChI=1S/C19H30NO2S/c1-19(15-7-4-5-8-15,17-9-6-14-23-17)18(21)22-16-10-12-20(2,3)13-11-16/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3/q+1/t19-/m1/s1
InChIKeyBAARGXWBKOQXOK-LJQANCHMSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
CID 24759610
[(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
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide
CID 24759504
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
CID 24758012
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 70004011
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
CID 24759393
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
1-azoniabicyclo[2.2.2]octan-1-yl 2,2-dithiophen-2-ylpropanoate
CID 118340186
2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 88530880
8-oxabicyclo[5.1.0]octan-4-yl 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126707833
7-azaspiro[3.5]nonan-2-yl 2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 122689779
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate (CID 91137322) is (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate is C[C@](C(=O)OC1CC[N+](C)(C)CC1)(c1cccs1)C1CCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate?
The InChIKey is BAARGXWBKOQXOK-LJQANCHMSA-N. The full InChI is InChI=1S/C19H30NO2S/c1-19(15-7-4-5-8-15,17-9-6-14-23-17)18(21)22-16-10-12-20(2,3)13-11-16/h6,9,14-16H,4-5,7-8,10-13H2,1-3H3/q+1/t19-/m1/s1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate has a molecular weight of 336.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 91137322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).