About tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (PubChem CID 546457) has the molecular formula C26H45NO6Si
and a molecular weight of 495.73 g/mol. Its IUPAC name is tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate |
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| PubChem CID | 546457 |
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| Molecular Formula | C26H45NO6Si |
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| Molecular Weight | 495.73 g/mol |
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| Exact Mass | 495.30 |
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| IUPAC Name | tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate |
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| SMILES | COC(=O)C#CC(O[Si](C)(C)C(C)(C)C(C)C)C1COC2(CCCCC2)N1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C26H45NO6Si/c1-19(2)25(6,7)34(9,10)33-21(14-15-22(28)30-8)20-18-31-26(16-12-11-13-17-26)27(20)23(29)32-24(3,4)5/h19-21H,11-13,16-18H2,1-10H3 |
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| InChIKey | GKOTZANNBMVHMV-UHFFFAOYSA-N |
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| XLogP | 5.49 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.73 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The IUPAC name of tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate (CID 546457) is tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is COC(=O)C#CC(O[Si](C)(C)C(C)(C)C(C)C)C1COC2(CCCCC2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
The InChIKey is GKOTZANNBMVHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO6Si/c1-19(2)25(6,7)34(9,10)33-21(14-15-22(28)30-8)20-18-31-26(16-12-11-13-17-26)27(20)23(29)32-24(3,4)5/h19-21H,11-13,16-18H2,1-10H3.
What are the key properties of tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate?
tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate has a molecular weight of 495.73 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxy-4-methoxy-4-oxobut-2-ynyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate is sourced from PubChem (CID 546457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).