[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide

C19H28INO3 — CID 76974252

IUPAC[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
SMILES[2H][13C]([2H])([2H])[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[I-]
InChIInChI=1S/C19H28NO3.HI/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;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/i1+1D3;
InChIKeyMDXIQDYNAVSOAZ-SPZGMPHYSA-M
MW449.35 g/mol
LogP-0.54
Rot. Bonds5

About [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide

[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide (PubChem CID 76974252) has the molecular formula C19H28INO3 and a molecular weight of 449.35 g/mol. Its IUPAC name is [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide.

Molecular Properties

Compound Name[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
PubChem CID76974252
Molecular FormulaC19H28INO3
Molecular Weight449.35 g/mol
Exact Mass449.13
IUPAC Name[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide
SMILES[2H][13C]([2H])([2H])[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[I-]
InChIInChI=1S/C19H28NO3.HI/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;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/i1+1D3;
InChIKeyMDXIQDYNAVSOAZ-SPZGMPHYSA-M
XLogP-0.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
(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
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate benzoate
CID 23726017
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
(1,1-dimethylpyrrolidin-1-ium-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;4-methylbenzenesulfonate
CID 175817334
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-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
The IUPAC name of [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide (CID 76974252) is [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide.
What is the SMILES notation for [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
The canonical SMILES for [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide is [2H][13C]([2H])([2H])[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[I-].
What is the InChIKey of [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
The InChIKey is MDXIQDYNAVSOAZ-SPZGMPHYSA-M. The full InChI is InChI=1S/C19H28NO3.HI/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;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/i1+1D3;.
What are the key properties of [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide?
[1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide has a molecular weight of 449.35 g/mol, XLogP of -0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(trideuterio(113C)methyl)pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate iodide is sourced from PubChem (CID 76974252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).