[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C28H44BrNO5 — CID 11570314

IUPAC[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESCCCCCCCCOC(=O)C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChIInChI=1S/C28H44NO5.BrH/c1-3-4-5-6-7-13-20-33-26(30)22-29(2)19-18-25(21-29)34-27(31)28(32,24-16-11-12-17-24)23-14-9-8-10-15-23;/h8-10,14-15,24-25,32H,3-7,11-13,16-22H2,1-2H3;1H/q+1;/p-1/t25?,28-,29?;/m0./s1
InChIKeyCCJFMGVZQISCHN-IQQGIHLUSA-M
MW554.57 g/mol
LogP1.73
Rot. Bonds13

About [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 11570314) has the molecular formula C28H44BrNO5 and a molecular weight of 554.57 g/mol. Its IUPAC name is [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

Compound Name[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
PubChem CID11570314
Molecular FormulaC28H44BrNO5
Molecular Weight554.57 g/mol
Exact Mass553.24
IUPAC Name[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
SMILESCCCCCCCCOC(=O)C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChIInChI=1S/C28H44NO5.BrH/c1-3-4-5-6-7-13-20-33-26(30)22-29(2)19-18-25(21-29)34-27(31)28(32,24-16-11-12-17-24)23-14-9-8-10-15-23;/h8-10,14-15,24-25,32H,3-7,11-13,16-22H2,1-2H3;1H/q+1;/p-1/t25?,28-,29?;/m0./s1
InChIKeyCCJFMGVZQISCHN-IQQGIHLUSA-M
XLogP1.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.57
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 11584514
[(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-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 87330319
2-[(1S,3S)-3-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 24822480
[(1S)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91043347
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 16733901
[1-methyl-1-[3-(4-phenylphenoxy)propyl]pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69478317
[(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-ethyl-1-methylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate;[(3S)-1-methylpyrrolidin-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 91220644
(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

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The IUPAC name of [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 11570314) is [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.
What is the SMILES notation for [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The canonical SMILES for [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is CCCCCCCCOC(=O)C[N+]1(C)CCC(OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-].
What is the InChIKey of [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
The InChIKey is CCJFMGVZQISCHN-IQQGIHLUSA-M. The full InChI is InChI=1S/C28H44NO5.BrH/c1-3-4-5-6-7-13-20-33-26(30)22-29(2)19-18-25(21-29)34-27(31)28(32,24-16-11-12-17-24)23-14-9-8-10-15-23;/h8-10,14-15,24-25,32H,3-7,11-13,16-22H2,1-2H3;1H/q+1;/p-1/t25?,28-,29?;/m0./s1.
What are the key properties of [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?
[1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 554.57 g/mol, XLogP of 1.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(2-octoxy-2-oxoethyl)pyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 11570314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).