[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate

C26H32ClN2O3S+ — CID 71616195

IUPAC[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccc(Cl)s1
InChIInChI=1S/C26H32ClN2O3S/c27-24-10-9-23(33-24)21(30)17-29-15-11-19(12-16-29)22(18-29)32-26(31)25(20-7-3-1-4-8-20)28-13-5-2-6-14-28/h1,3-4,7-10,19,22,25H,2,5-6,11-18H2/q+1/t19?,22-,25-,29?/m0/s1
InChIKeyQMSGBQOGHBEEKQ-FBIBMAEDSA-N
MW488.07 g/mol
LogP4.96
Rot. Bonds7

About [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate

[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate (PubChem CID 71616195) has the molecular formula C26H32ClN2O3S+ and a molecular weight of 488.07 g/mol. Its IUPAC name is [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate.

Molecular Properties

Compound Name[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
PubChem CID71616195
Molecular FormulaC26H32ClN2O3S+
Molecular Weight488.07 g/mol
Exact Mass487.18
IUPAC Name[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccc(Cl)s1
InChIInChI=1S/C26H32ClN2O3S/c27-24-10-9-23(33-24)21(30)17-29-15-11-19(12-16-29)22(18-29)32-26(31)25(20-7-3-1-4-8-20)28-13-5-2-6-14-28/h1,3-4,7-10,19,22,25H,2,5-6,11-18H2/q+1/t19?,22-,25-,29?/m0/s1
InChIKeyQMSGBQOGHBEEKQ-FBIBMAEDSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.07
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate with MolForge

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-pyrrolidin-1-ylacetate
CID 71616321
[(3R)-1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
CID 71616074
[(3R)-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate
CID 86688878
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
CID 71616072
[(3R)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate
CID 71616197
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate
CID 86688934
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-methylpiperidin-1-yl)-2-phenylacetate
CID 86688890
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(4-acetylpiperazin-1-yl)-2-phenylacetate chloride
CID 86688906
[(3R)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylacetate chloride
CID 86688881
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
CID 91286965
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-2-phenylacetate chloride
CID 86691136

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
The IUPAC name of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate (CID 71616195) is [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate.
What is the SMILES notation for [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
The canonical SMILES for [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)[C@H](c1ccccc1)N1CCCCC1)C2)c1ccc(Cl)s1.
What is the InChIKey of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
The InChIKey is QMSGBQOGHBEEKQ-FBIBMAEDSA-N. The full InChI is InChI=1S/C26H32ClN2O3S/c27-24-10-9-23(33-24)21(30)17-29-15-11-19(12-16-29)22(18-29)32-26(31)25(20-7-3-1-4-8-20)28-13-5-2-6-14-28/h1,3-4,7-10,19,22,25H,2,5-6,11-18H2/q+1/t19?,22-,25-,29?/m0/s1.
What are the key properties of [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate?
[(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate has a molecular weight of 488.07 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate is sourced from PubChem (CID 71616195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).