About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate (PubChem CID 87763747) has the molecular formula C29H28F3N2O3+
and a molecular weight of 509.55 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate.
Molecular Properties
| Compound Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate |
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| PubChem CID | 87763747 |
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| Molecular Formula | C29H28F3N2O3+ |
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| Molecular Weight | 509.55 g/mol |
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| Exact Mass | 509.20 |
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| IUPAC Name | [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate |
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| SMILES | O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)c(F)c1)c1ccccc1F)C2)c1ccccc1 |
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| InChI | InChI=1S/C29H28F3N2O3/c30-23-11-10-20(16-25(23)32)17-33(26-9-5-4-8-24(26)31)29(36)37-28-19-34(14-12-22(28)13-15-34)18-27(35)21-6-2-1-3-7-21/h1-11,16,22,28H,12-15,17-19H2/q+1/t22?,28-,34?/m0/s1 |
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| InChIKey | WKBGOUZBYKGASN-XRFIPTKVSA-N |
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| XLogP | 5.74 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.55 |
| LogP ≤ 5 | 5.74 |
| 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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate (CID 87763747) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)c(F)c1)c1ccccc1F)C2)c1ccccc1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
The InChIKey is WKBGOUZBYKGASN-XRFIPTKVSA-N. The full InChI is InChI=1S/C29H28F3N2O3/c30-23-11-10-20(16-25(23)32)17-33(26-9-5-4-8-24(26)31)29(36)37-28-19-34(14-12-22(28)13-15-34)18-27(35)21-6-2-1-3-7-21/h1-11,16,22,28H,12-15,17-19H2/q+1/t22?,28-,34?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate has a molecular weight of 509.55 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(2-fluorophenyl)carbamate is sourced from PubChem (CID 87763747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).