Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C₂₂H₂₃F₃N₂O₇S — CID 59418739

About Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate

Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 59418739) has the molecular formula C₂₂H₂₃F₃N₂O₇S and a molecular weight of 516.49 g/mol. Its IUPAC name is tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
• PubChem CID: 59418739
• Molecular Formula: C₂₂H₂₃F₃N₂O₇S
• Molecular Weight: 516.49 g/mol
• Exact Mass: 516.12
• IUPAC Name: tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
• SMILES: COC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1OS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O7S/c1-21(2,3)33-20(29)27-11-5-6-13-7-8-14(12-16(13)27)15-9-10-17(18(26-15)19(28)32-4)34-35(30,31)22(23,24)25/h7-10,12H,5-6,11H2,1-4H3
• InChIKey: GPKCNWMTPJHHLL-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 112.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The IUPAC name of Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 59418739) is tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

What is the SMILES notation for Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The canonical SMILES for Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1OS(=O)(=O)C(F)(F)F.

What is the InChIKey of Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

The InChIKey is GPKCNWMTPJHHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O7S/c1-21(2,3)33-20(29)27-11-5-6-13-7-8-14(12-16(13)27)15-9-10-17(18(26-15)19(28)32-4)34-35(30,31)22(23,24)25/h7-10,12H,5-6,11H2,1-4H3.

What are the key properties of Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate?

Tert-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, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 59418739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 59418739 — identifiers, structure, computed properties (public domain)

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