About bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (PubChem CID 44816997) has the molecular formula C27H26F2NO4S+
and a molecular weight of 498.57 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.
Molecular Properties
| Compound Name | bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate |
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| PubChem CID | 44816997 |
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| Molecular Formula | C27H26F2NO4S+ |
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| Molecular Weight | 498.57 g/mol |
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| Exact Mass | 498.15 |
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| IUPAC Name | bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate |
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| SMILES | O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2 |
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| InChI | InChI=1S/C27H26F2NO4S/c28-21-7-3-19(4-8-21)26(20-5-9-22(29)10-6-20)34-27(32)33-24-17-30(13-11-18(24)12-14-30)16-23(31)25-2-1-15-35-25/h1-10,15,18,24,26H,11-14,16-17H2/q+1/t18?,24-,30?/m0/s1 |
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| InChIKey | CAYZPYXQCKBKNE-DPXQPOCBSA-N |
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| XLogP | 5.76 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.57 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The IUPAC name of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (CID 44816997) is bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.
What is the SMILES notation for bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The canonical SMILES for bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2.
What is the InChIKey of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The InChIKey is CAYZPYXQCKBKNE-DPXQPOCBSA-N. The full InChI is InChI=1S/C27H26F2NO4S/c28-21-7-3-19(4-8-21)26(20-5-9-22(29)10-6-20)34-27(32)33-24-17-30(13-11-18(24)12-14-30)16-23(31)25-2-1-15-35-25/h1-10,15,18,24,26H,11-14,16-17H2/q+1/t18?,24-,30?/m0/s1.
What are the key properties of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate has a molecular weight of 498.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is sourced from PubChem (CID 44816997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).