(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate

C19H30NO3+ — CID 20697386

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate
SMILESC[N+]1(C)CCC(OC(=O)C(O)(C2C=CC=CC2)C2CCCC2)C1
InChIInChI=1S/C19H30NO3/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/h3-5,8,15-17,22H,6-7,9-14H2,1-2H3/q+1
InChIKeyUBLBBDVQLFSPMV-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.43
Rot. Bonds4

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate (PubChem CID 20697386) has the molecular formula C19H30NO3+ and a molecular weight of 320.45 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate
PubChem CID20697386
Molecular FormulaC19H30NO3+
Molecular Weight320.45 g/mol
Exact Mass320.22
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate
SMILESC[N+]1(C)CCC(OC(=O)C(O)(C2C=CC=CC2)C2CCCC2)C1
InChIInChI=1S/C19H30NO3/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/h3-5,8,15-17,22H,6-7,9-14H2,1-2H3/q+1
InChIKeyUBLBBDVQLFSPMV-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate with MolForge

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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
5-azoniaspiro[4.5]decan-3-yl 2,2-dicyclohexyl-2-hydroxyacetate
CID 70591199
[(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 benzoate
CID 23726017
[(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
(Z)-but-2-enedioic acid;(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 23726013
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
CID 86293928
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
CID 76974252
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
CID 90466742

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate (CID 20697386) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate is C[N+]1(C)CCC(OC(=O)C(O)(C2C=CC=CC2)C2CCCC2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate?
The InChIKey is UBLBBDVQLFSPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO3/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/h3-5,8,15-17,22H,6-7,9-14H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate has a molecular weight of 320.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclohexa-2,4-dien-1-yl-2-cyclopentyl-2-hydroxyacetate is sourced from PubChem (CID 20697386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).