About butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 172749738) has the molecular formula C22H23F3N2O7S
and a molecular weight of 516.49 g/mol. Its IUPAC name is butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
Molecular Properties
| Compound Name | butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate |
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| PubChem CID | 172749738 |
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| Molecular Formula | C22H23F3N2O7S |
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| Molecular Weight | 516.49 g/mol |
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| Exact Mass | 516.12 |
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| IUPAC Name | butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate |
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| SMILES | CCCCOC(=O)N1CCCc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)n3)cc21 |
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| InChI | InChI=1S/C22H23F3N2O7S/c1-3-4-12-33-21(29)27-11-5-6-14-7-8-15(13-17(14)27)16-9-10-18(19(26-16)20(28)32-2)34-35(30,31)22(23,24)25/h7-10,13H,3-6,11-12H2,1-2H3 |
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| InChIKey | KEZZJBXMAFULEK-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 112.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.49 |
| LogP ≤ 5 | 4.45 |
| 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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 172749738) is butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate is CCCCOC(=O)N1CCCc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)n3)cc21.
What is the InChIKey of butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is KEZZJBXMAFULEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O7S/c1-3-4-12-33-21(29)27-11-5-6-14-7-8-15(13-17(14)27)16-9-10-18(19(26-16)20(28)32-2)34-35(30,31)22(23,24)25/h7-10,13H,3-6,11-12H2,1-2H3.
What are the key properties of butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 516.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 172749738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).