About 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate (PubChem CID 162068541) has the molecular formula C26H30N6O8
and a molecular weight of 554.56 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate.
Molecular Properties
| Compound Name | 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate |
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| PubChem CID | 162068541 |
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| Molecular Formula | C26H30N6O8 |
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| Molecular Weight | 554.56 g/mol |
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| Exact Mass | 554.21 |
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| IUPAC Name | 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate |
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| SMILES | COC(=O)c1ccc2c(c1)nnn2C(=O)OC(C)(C)C.COC(=O)c1ccc2nnn(C(=O)OC(C)(C)C)c2c1 |
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| InChI | InChI=1S/2C13H15N3O4/c1-13(2,3)20-12(18)16-10-6-5-8(11(17)19-4)7-9(10)14-15-16;1-13(2,3)20-12(18)16-10-7-8(11(17)19-4)5-6-9(10)14-15-16/h2*5-7H,1-4H3 |
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| InChIKey | ZATRFIMZLUZPBR-UHFFFAOYSA-N |
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| XLogP | 4.00 |
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| TPSA | 166.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.56 |
| LogP ≤ 5 | 4.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate (CID 162068541) is 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate is COC(=O)c1ccc2c(c1)nnn2C(=O)OC(C)(C)C.COC(=O)c1ccc2nnn(C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate?
The InChIKey is ZATRFIMZLUZPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N3O4/c1-13(2,3)20-12(18)16-10-6-5-8(11(17)19-4)7-9(10)14-15-16;1-13(2,3)20-12(18)16-10-7-8(11(17)19-4)5-6-9(10)14-15-16/h2*5-7H,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate?
1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate has a molecular weight of 554.56 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl benzotriazole-1,5-dicarboxylate;1-O-tert-butyl 6-O-methyl benzotriazole-1,6-dicarboxylate is sourced from PubChem (CID 162068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).