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

C22H23F3N2O7S — CID 59418739

IUPACtert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=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
InChIKeyGPKCNWMTPJHHLL-UHFFFAOYSA-N
MW516.49 g/mol
LogP4.45
Rot. Bonds4

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 Nametert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID59418739
Molecular FormulaC22H23F3N2O7S
Molecular Weight516.49 g/mol
Exact Mass516.12
IUPAC Nametert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=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
InChIKeyGPKCNWMTPJHHLL-UHFFFAOYSA-N
XLogP4.45
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).