About [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate (PubChem CID 69034654) has the molecular formula C26H32F2NO3S+
and a molecular weight of 476.61 g/mol. Its IUPAC name is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate.
Molecular Properties
| Compound Name | [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate |
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| PubChem CID | 69034654 |
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| Molecular Formula | C26H32F2NO3S+ |
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| Molecular Weight | 476.61 g/mol |
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| Exact Mass | 476.21 |
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| IUPAC Name | [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate |
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| SMILES | O=C(Cc1scc(C2CCC(F)(F)C2)c1O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2 |
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| InChI | InChI=1S/C26H31F2NO3S/c27-26(28)10-6-20(15-26)21-17-33-23(25(21)31)14-24(30)32-22-16-29(12-8-19(22)9-13-29)11-7-18-4-2-1-3-5-18/h1-5,17,19-20,22H,6-16H2/p+1/t19?,20?,22-,29?/m0/s1 |
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| InChIKey | QXEKBMDXZUOGLZ-KRFSYMTNSA-O |
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| XLogP | 5.29 |
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| TPSA | 46.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 476.61 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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Analyze [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate?
The IUPAC name of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate (CID 69034654) is [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate.
What is the SMILES notation for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate?
The canonical SMILES for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate is O=C(Cc1scc(C2CCC(F)(F)C2)c1O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2.
What is the InChIKey of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate?
The InChIKey is QXEKBMDXZUOGLZ-KRFSYMTNSA-O. The full InChI is InChI=1S/C26H31F2NO3S/c27-26(28)10-6-20(15-26)21-17-33-23(25(21)31)14-24(30)32-22-16-29(12-8-19(22)9-13-29)11-7-18-4-2-1-3-5-18/h1-5,17,19-20,22H,6-16H2/p+1/t19?,20?,22-,29?/m0/s1.
What are the key properties of [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate?
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate has a molecular weight of 476.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-[4-(3,3-difluorocyclopentyl)-3-hydroxythiophen-2-yl]acetate is sourced from PubChem (CID 69034654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).