About [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate (PubChem CID 11569956) has the molecular formula C25H32FN2O2S+
and a molecular weight of 443.61 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate.
Molecular Properties
| Compound Name | [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate |
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| PubChem CID | 11569956 |
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| Molecular Formula | C25H32FN2O2S+ |
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| Molecular Weight | 443.61 g/mol |
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| Exact Mass | 443.22 |
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| IUPAC Name | [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate |
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| SMILES | C=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(CCc1ccc(F)cc1)Cc1sccc1C)C2 |
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| InChI | InChI=1S/C25H32FN2O2S/c1-3-13-28-14-9-21(10-15-28)23(18-28)30-25(29)27(17-24-19(2)11-16-31-24)12-8-20-4-6-22(26)7-5-20/h3-7,11,16,21,23H,1,8-10,12-15,17-18H2,2H3/q+1/t21?,23-,28?/m0/s1 |
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| InChIKey | GPSJOFXUTMYRLZ-YMVPHMABSA-N |
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| XLogP | 5.17 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 443.61 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate (CID 11569956) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate is C=CC[N+]12CCC(CC1)[C@@H](OC(=O)N(CCc1ccc(F)cc1)Cc1sccc1C)C2.
What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The InChIKey is GPSJOFXUTMYRLZ-YMVPHMABSA-N. The full InChI is InChI=1S/C25H32FN2O2S/c1-3-13-28-14-9-21(10-15-28)23(18-28)30-25(29)27(17-24-19(2)11-16-31-24)12-8-20-4-6-22(26)7-5-20/h3-7,11,16,21,23H,1,8-10,12-15,17-18H2,2H3/q+1/t21?,23-,28?/m0/s1.
What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate has a molecular weight of 443.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 11569956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).