About ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate
ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (PubChem CID 145215559) has the molecular formula C21H25BrF3N3O6S
and a molecular weight of 584.41 g/mol. Its IUPAC name is ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
Molecular Properties
| Compound Name | ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate |
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| PubChem CID | 145215559 |
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| Molecular Formula | C21H25BrF3N3O6S |
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| Molecular Weight | 584.41 g/mol |
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| Exact Mass | 583.06 |
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| IUPAC Name | ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate |
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| SMILES | CCOC(=O)N(c1ccc(Br)cc1CN1CCC2(CCCC2)/C(=N\OC)C1=O)S(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C21H25BrF3N3O6S/c1-3-34-19(30)28(35(31,32)21(23,24)25)16-7-6-15(22)12-14(16)13-27-11-10-20(8-4-5-9-20)17(18(27)29)26-33-2/h6-7,12H,3-5,8-11,13H2,1-2H3/b26-17- |
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| InChIKey | FDETZOFPTCQKJI-ONUIUJJFSA-N |
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| XLogP | 4.56 |
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| TPSA | 105.58 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 584.41 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The IUPAC name of ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate (CID 145215559) is ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate.
What is the SMILES notation for ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The canonical SMILES for ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is CCOC(=O)N(c1ccc(Br)cc1CN1CCC2(CCCC2)/C(=N\OC)C1=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
The InChIKey is FDETZOFPTCQKJI-ONUIUJJFSA-N. The full InChI is InChI=1S/C21H25BrF3N3O6S/c1-3-34-19(30)28(35(31,32)21(23,24)25)16-7-6-15(22)12-14(16)13-27-11-10-20(8-4-5-9-20)17(18(27)29)26-33-2/h6-7,12H,3-5,8-11,13H2,1-2H3/b26-17-.
What are the key properties of ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate?
ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate has a molecular weight of 584.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-bromo-2-[[(10E)-10-methoxyimino-9-oxo-8-azaspiro[4.5]decan-8-yl]methyl]phenyl]-N-(trifluoromethylsulfonyl)carbamate is sourced from PubChem (CID 145215559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).