About tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate
tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate (PubChem CID 66620353) has the molecular formula C28H38BrN5O4Si
and a molecular weight of 616.63 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate |
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| PubChem CID | 66620353 |
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| Molecular Formula | C28H38BrN5O4Si |
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| Molecular Weight | 616.63 g/mol |
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| Exact Mass | 615.19 |
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| IUPAC Name | tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CC(Oc2cnccn2)CC1c1nc(-c2ccc(Br)cc2)cn1COCC[Si](C)(C)C |
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| InChI | InChI=1S/C28H38BrN5O4Si/c1-28(2,3)38-27(35)34-17-22(37-25-16-30-11-12-31-25)15-24(34)26-32-23(20-7-9-21(29)10-8-20)18-33(26)19-36-13-14-39(4,5)6/h7-12,16,18,22,24H,13-15,17,19H2,1-6H3 |
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| InChIKey | DMRVIGBDZQUFGQ-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 91.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.63 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate (CID 66620353) is tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2cnccn2)CC1c1nc(-c2ccc(Br)cc2)cn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?
The InChIKey is DMRVIGBDZQUFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN5O4Si/c1-28(2,3)38-27(35)34-17-22(37-25-16-30-11-12-31-25)15-24(34)26-32-23(20-7-9-21(29)10-8-20)18-33(26)19-36-13-14-39(4,5)6/h7-12,16,18,22,24H,13-15,17,19H2,1-6H3.
What are the key properties of tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate?
tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate has a molecular weight of 616.63 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-bromophenyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyrazin-2-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 66620353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).