[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate

C27H42NO4+ — CID 90466742

IUPAC[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
SMILESCCCCCCCC(=O)OC(C(=O)OC1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H42NO4/c1-4-5-6-7-11-18-25(29)32-27(23-16-12-13-17-23,22-14-9-8-10-15-22)26(30)31-24-19-20-28(2,3)21-24/h8-10,14-15,23-24H,4-7,11-13,16-21H2,1-3H3/q+1
InChIKeyKLUFOEBLWXKZBJ-UHFFFAOYSA-N
MW444.64 g/mol
LogP5.37
Rot. Bonds11

About [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate

[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate (PubChem CID 90466742) has the molecular formula C27H42NO4+ and a molecular weight of 444.64 g/mol. Its IUPAC name is [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate.

Molecular Properties

Compound Name[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
PubChem CID90466742
Molecular FormulaC27H42NO4+
Molecular Weight444.64 g/mol
Exact Mass444.31
IUPAC Name[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
SMILESCCCCCCCC(=O)OC(C(=O)OC1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H42NO4/c1-4-5-6-7-11-18-25(29)32-27(23-16-12-13-17-23,22-14-9-8-10-15-22)26(30)31-24-19-20-28(2,3)21-24/h8-10,14-15,23-24H,4-7,11-13,16-21H2,1-3H3/q+1
InChIKeyKLUFOEBLWXKZBJ-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Launch Full Analysis

Related Compounds

[(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
(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
(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
[(1R,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11706365
[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514
[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11570314
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262

Frequently Asked Questions

What is the IUPAC name of [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate?
The IUPAC name of [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate (CID 90466742) is [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate.
What is the SMILES notation for [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate?
The canonical SMILES for [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate is CCCCCCCC(=O)OC(C(=O)OC1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1.
What is the InChIKey of [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate?
The InChIKey is KLUFOEBLWXKZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO4/c1-4-5-6-7-11-18-25(29)32-27(23-16-12-13-17-23,22-14-9-8-10-15-22)26(30)31-24-19-20-28(2,3)21-24/h8-10,14-15,23-24H,4-7,11-13,16-21H2,1-3H3/q+1.
What are the key properties of [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate?
[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate has a molecular weight of 444.64 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate is sourced from PubChem (CID 90466742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).