About [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate (PubChem CID 18456724) has the molecular formula C30H33F2N2O3+
and a molecular weight of 507.60 g/mol. Its IUPAC name is [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate.
Molecular Properties
| Compound Name | [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate |
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| PubChem CID | 18456724 |
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| Molecular Formula | C30H33F2N2O3+ |
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| Molecular Weight | 507.60 g/mol |
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| Exact Mass | 507.25 |
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| IUPAC Name | [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate |
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| SMILES | O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)N(Cc1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C30H33F2N2O3/c31-25-12-13-28(27(32)20-25)36-19-7-16-34-17-14-24(15-18-34)29(22-34)37-30(35)33(26-10-5-2-6-11-26)21-23-8-3-1-4-9-23/h1-6,8-13,20,24,29H,7,14-19,21-22H2/q+1/t24?,29-,34?/m0/s1 |
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| InChIKey | PWLNYYLLSJKGPC-JCBDZXOXSA-N |
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| XLogP | 6.19 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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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 | 507.60 |
| LogP ≤ 5 | 6.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate (CID 18456724) is [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate is O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3F)CCC1CC2)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The InChIKey is PWLNYYLLSJKGPC-JCBDZXOXSA-N. The full InChI is InChI=1S/C30H33F2N2O3/c31-25-12-13-28(27(32)20-25)36-19-7-16-34-17-14-24(15-18-34)29(22-34)37-30(35)33(26-10-5-2-6-11-26)21-23-8-3-1-4-9-23/h1-6,8-13,20,24,29H,7,14-19,21-22H2/q+1/t24?,29-,34?/m0/s1.
What are the key properties of [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
[(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate has a molecular weight of 507.60 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(2,4-difluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 18456724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).