[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate

C21H32NO2+ — CID 11998262

IUPAC[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
SMILESC[C@@](C(=O)O[C@@H]1CCC[N+](C)(C)C1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H32NO2/c1-21(18-12-7-8-13-18,17-10-5-4-6-11-17)20(23)24-19-14-9-15-22(2,3)16-19/h4-6,10-11,18-19H,7-9,12-16H2,1-3H3/q+1/t19-,21-/m1/s1
InChIKeyDLDGOMORWCLPHU-TZIWHRDSSA-N
MW330.49 g/mol
LogP3.92
Rot. Bonds4

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

[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate (PubChem CID 11998262) has the molecular formula C21H32NO2+ and a molecular weight of 330.49 g/mol. Its IUPAC name is [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
PubChem CID11998262
Molecular FormulaC21H32NO2+
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Name[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
SMILESC[C@@](C(=O)O[C@@H]1CCC[N+](C)(C)C1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C21H32NO2/c1-21(18-12-7-8-13-18,17-10-5-4-6-11-17)20(23)24-19-14-9-15-22(2,3)16-19/h4-6,10-11,18-19H,7-9,12-16H2,1-3H3/q+1/t19-,21-/m1/s1
InChIKeyDLDGOMORWCLPHU-TZIWHRDSSA-N
XLogP3.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 88530880
[(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-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
CID 24758012
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
CID 24759393
(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
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate?
The IUPAC name of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate (CID 11998262) is [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate.
What is the SMILES notation for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate?
The canonical SMILES for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate is C[C@@](C(=O)O[C@@H]1CCC[N+](C)(C)C1)(c1ccccc1)C1CCCC1.
What is the InChIKey of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate?
The InChIKey is DLDGOMORWCLPHU-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H32NO2/c1-21(18-12-7-8-13-18,17-10-5-4-6-11-17)20(23)24-19-14-9-15-22(2,3)16-19/h4-6,10-11,18-19H,7-9,12-16H2,1-3H3/q+1/t19-,21-/m1/s1.
What are the key properties of [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate?
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate has a molecular weight of 330.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate is sourced from PubChem (CID 11998262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).