(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate

C22H33NO5 — CID 86293928

IUPAC(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
SMILESCCC(=O)[O-].C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C19H28NO3.C3H6O2/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;1-2-3(4)5/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyHQEAWXREYGFIKA-UHFFFAOYSA-M
MW391.51 g/mol
LogP1.60
Rot. Bonds5

About (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate

(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate (PubChem CID 86293928) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate.

Molecular Properties

Compound Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
PubChem CID86293928
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate
SMILESCCC(=O)[O-].C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C19H28NO3.C3H6O2/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;1-2-3(4)5/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeyHQEAWXREYGFIKA-UHFFFAOYSA-M
XLogP1.60
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
[(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
(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) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
5-azoniaspiro[4.4]nonan-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 3059297
5-azoniaspiro[4.4]nonan-3-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 3059296
[(1S,3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate?
The IUPAC name of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate (CID 86293928) is (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate.
What is the SMILES notation for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate?
The canonical SMILES for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate is CCC(=O)[O-].C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate?
The InChIKey is HQEAWXREYGFIKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28NO3.C3H6O2/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;1-2-3(4)5/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate?
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate has a molecular weight of 391.51 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate;propanoate is sourced from PubChem (CID 86293928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).