(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate

C21H31BrNO2+ — CID 24759393

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C21H31BrNO2/c1-21(16-7-4-5-8-16,17-9-6-10-18(22)15-17)20(24)25-19-11-13-23(2,3)14-12-19/h6,9-10,15-16,19H,4-5,7-8,11-14H2,1-3H3/q+1
InChIKeyDJNOSEGYSNBVCJ-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.68
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate

(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate (PubChem CID 24759393) has the molecular formula C21H31BrNO2+ and a molecular weight of 409.39 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
PubChem CID24759393
Molecular FormulaC21H31BrNO2+
Molecular Weight409.39 g/mol
Exact Mass408.15
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate
SMILESCC(C(=O)OC1CC[N+](C)(C)CC1)(c1cccc(Br)c1)C1CCCC1
InChIInChI=1S/C21H31BrNO2/c1-21(16-7-4-5-8-16,17-9-6-10-18(22)15-17)20(24)25-19-11-13-23(2,3)14-12-19/h6,9-10,15-16,19H,4-5,7-8,11-14H2,1-3H3/q+1
InChIKeyDJNOSEGYSNBVCJ-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(4-fluorophenyl)propanoate
CID 24758012
(1,1-dimethylpiperidin-1-ium-4-yl) (2S)-2-cyclopentyl-2-thiophen-2-ylpropanoate
CID 91137322
[(3R)-1,1-dimethylpiperidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-phenylpropanoate
CID 11998262
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(5-methylthiophen-2-yl)propanoate bromide
CID 24759610
2-[3-[(2S)-2-cyclopentyl-2-phenylpropanoyl]oxy-1-methylpyrrolidin-1-ium-1-yl]acetic acid
CID 88530880
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(5-chlorothiophen-2-yl)-2-cyclobutylpropanoate iodide
CID 24759504
[(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
methyl (2R)-2-cyclopentyl-2-(3-fluorophenyl)propanoate
CID 129395594
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;chloride;hydrate
CID 54760405
methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
CID 60997710

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate (CID 24759393) is (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate is CC(C(=O)OC1CC[N+](C)(C)CC1)(c1cccc(Br)c1)C1CCCC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate?
The InChIKey is DJNOSEGYSNBVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrNO2/c1-21(16-7-4-5-8-16,17-9-6-10-18(22)15-17)20(24)25-19-11-13-23(2,3)14-12-19/h6,9-10,15-16,19H,4-5,7-8,11-14H2,1-3H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate has a molecular weight of 409.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2-(3-bromophenyl)-2-cyclopentylpropanoate is sourced from PubChem (CID 24759393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).