About tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 57462110) has the molecular formula C26H36BrN5O3Si
and a molecular weight of 574.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate |
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| PubChem CID | 57462110 |
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| Molecular Formula | C26H36BrN5O3Si |
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| Molecular Weight | 574.60 g/mol |
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| Exact Mass | 573.18 |
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| IUPAC Name | tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc3cc(Br)ccc3n2)n1COCC[Si](C)(C)C |
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| InChI | InChI=1S/C26H36BrN5O3Si/c1-26(2,3)35-25(33)31-11-7-8-22(31)24-29-16-23(32(24)17-34-12-13-36(4,5)6)21-15-28-20-14-18(27)9-10-19(20)30-21/h9-10,14-16,22H,7-8,11-13,17H2,1-6H3/t22-/m0/s1 |
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| InChIKey | PCGTYJWQJJCSAN-QFIPXVFZSA-N |
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| XLogP | 6.64 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.60 |
| LogP ≤ 5 | 6.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 57462110) is tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cnc3cc(Br)ccc3n2)n1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is PCGTYJWQJJCSAN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36BrN5O3Si/c1-26(2,3)35-25(33)31-11-7-8-22(31)24-29-16-23(32(24)17-34-12-13-36(4,5)6)21-15-28-20-14-18(27)9-10-19(20)30-21/h9-10,14-16,22H,7-8,11-13,17H2,1-6H3/t22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 574.60 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(6-bromoquinoxalin-2-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57462110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).