About [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate
[(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate (PubChem CID 69274766) has the molecular formula C24H30FN2O2S+
and a molecular weight of 429.58 g/mol. Its IUPAC name is [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate.
Molecular Properties
| Compound Name | [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate |
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| PubChem CID | 69274766 |
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| Molecular Formula | C24H30FN2O2S+ |
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| Molecular Weight | 429.58 g/mol |
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| Exact Mass | 429.20 |
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| IUPAC Name | [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate |
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| SMILES | O=C(O[C@H]1C[N+]2(CC3CCC3)CCC1CC2)N(Cc1cccc(F)c1)c1cccs1 |
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| InChI | InChI=1S/C24H30FN2O2S/c25-21-7-2-6-19(14-21)15-26(23-8-3-13-30-23)24(28)29-22-17-27(16-18-4-1-5-18)11-9-20(22)10-12-27/h2-3,6-8,13-14,18,20,22H,1,4-5,9-12,15-17H2/q+1/t20?,22-,27?/m0/s1 |
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| InChIKey | QRRJMARUWCYERA-VITNCHFBSA-N |
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| XLogP | 5.44 |
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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 | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 429.58 |
| LogP ≤ 5 | 5.44 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The IUPAC name of [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate (CID 69274766) is [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate.
What is the SMILES notation for [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The canonical SMILES for [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate is O=C(O[C@H]1C[N+]2(CC3CCC3)CCC1CC2)N(Cc1cccc(F)c1)c1cccs1.
What is the InChIKey of [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
The InChIKey is QRRJMARUWCYERA-VITNCHFBSA-N. The full InChI is InChI=1S/C24H30FN2O2S/c25-21-7-2-6-19(14-21)15-26(23-8-3-13-30-23)24(28)29-22-17-27(16-18-4-1-5-18)11-9-20(22)10-12-27/h2-3,6-8,13-14,18,20,22H,1,4-5,9-12,15-17H2/q+1/t20?,22-,27?/m0/s1.
What are the key properties of [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate?
[(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate has a molecular weight of 429.58 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(cyclobutylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3-fluorophenyl)methyl]-N-thiophen-2-ylcarbamate is sourced from PubChem (CID 69274766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).