About ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate
ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate (PubChem CID 87224772) has the molecular formula C22H34ClN3O5Si
and a molecular weight of 484.07 g/mol. Its IUPAC name is ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate |
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| PubChem CID | 87224772 |
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| Molecular Formula | C22H34ClN3O5Si |
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| Molecular Weight | 484.07 g/mol |
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| Exact Mass | 483.20 |
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| IUPAC Name | ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate |
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| SMILES | CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2nc(OC)c(Cl)nc2c1=O |
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| InChI | InChI=1S/C22H34ClN3O5Si/c1-10-30-21(28)14-11-26(15(13(2)3)12-31-32(8,9)22(4,5)6)19-16(17(14)27)24-18(23)20(25-19)29-7/h11,13,15H,10,12H2,1-9H3/t15-/m1/s1 |
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| InChIKey | WBJGJWINVDBLQP-OAHLLOKOSA-N |
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| XLogP | 4.85 |
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| TPSA | 92.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 484.07 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate (CID 87224772) is ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate is CCOC(=O)c1cn([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)c2nc(OC)c(Cl)nc2c1=O.
What is the InChIKey of ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?
The InChIKey is WBJGJWINVDBLQP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H34ClN3O5Si/c1-10-30-21(28)14-11-26(15(13(2)3)12-31-32(8,9)22(4,5)6)19-16(17(14)27)24-18(23)20(25-19)29-7/h11,13,15H,10,12H2,1-9H3/t15-/m1/s1.
What are the key properties of ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate?
ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate has a molecular weight of 484.07 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 87224772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).