[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C27H36FN2O2S+ — CID 69094738

IUPAC[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)OC1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1cccs1)N1CCCCC1
InChIInChI=1S/C27H36FN2O2S/c1-27(25-10-7-19-33-25,29-14-5-2-6-15-29)26(31)32-24-20-30(17-12-22(24)13-18-30)16-11-21-8-3-4-9-23(21)28/h3-4,7-10,19,22,24H,2,5-6,11-18,20H2,1H3/q+1
InChIKeyRAWSDFNXZQJMDA-UHFFFAOYSA-N
MW471.66 g/mol
LogP4.98
Rot. Bonds7

About [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 69094738) has the molecular formula C27H36FN2O2S+ and a molecular weight of 471.66 g/mol. Its IUPAC name is [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
PubChem CID69094738
Molecular FormulaC27H36FN2O2S+
Molecular Weight471.66 g/mol
Exact Mass471.25
IUPAC Name[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)OC1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1cccs1)N1CCCCC1
InChIInChI=1S/C27H36FN2O2S/c1-27(25-10-7-19-33-25,29-14-5-2-6-15-29)26(31)32-24-20-30(17-12-22(24)13-18-30)16-11-21-8-3-4-9-23(21)28/h3-4,7-10,19,22,24H,2,5-6,11-18,20H2,1H3/q+1
InChIKeyRAWSDFNXZQJMDA-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-thiomorpholin-4-yl-2-thiophen-2-ylpropanoate bromide
CID 68590769
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
CID 44555684
[1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 66713613
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
[(3R)-1-[2-[(6-chloropyrazin-2-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate bromide
CID 86641420
benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552854
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316242
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57403021
[(3R)-1-(cyclohexylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11410393
[(3R)-1-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552684
[(3R)-1-ethyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 44545006

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The IUPAC name of [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 69094738) is [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.
What is the SMILES notation for [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The canonical SMILES for [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is CC(C(=O)OC1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1cccs1)N1CCCCC1.
What is the InChIKey of [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The InChIKey is RAWSDFNXZQJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN2O2S/c1-27(25-10-7-19-33-25,29-14-5-2-6-15-29)26(31)32-24-20-30(17-12-22(24)13-18-30)16-11-21-8-3-4-9-23(21)28/h3-4,7-10,19,22,24H,2,5-6,11-18,20H2,1H3/q+1.
What are the key properties of [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
[1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 471.66 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 69094738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).