tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate

C22H21F3N2O7S — CID 140628573

IUPACtert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N=C(C(=O)OC(C)(C)C)CC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N2O7S/c1-21(2,3)33-19(28)15-8-7-12-5-6-13(11-16(12)26-15)14-9-10-17(18(27-14)20(29)32-4)34-35(30,31)22(23,24)25/h5-6,9-11H,7-8H2,1-4H3
InChIKeyBOWWLKHQNTULAD-UHFFFAOYSA-N
MW514.48 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate

tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate (PubChem CID 140628573) has the molecular formula C22H21F3N2O7S and a molecular weight of 514.48 g/mol. Its IUPAC name is tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate
PubChem CID140628573
Molecular FormulaC22H21F3N2O7S
Molecular Weight514.48 g/mol
Exact Mass514.10
IUPAC Nametert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc3c(c2)N=C(C(=O)OC(C)(C)C)CC3)ccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N2O7S/c1-21(2,3)33-19(28)15-8-7-12-5-6-13(11-16(12)26-15)14-9-10-17(18(27-14)20(29)32-4)34-35(30,31)22(23,24)25/h5-6,9-11H,7-8H2,1-4H3
InChIKeyBOWWLKHQNTULAD-UHFFFAOYSA-N
XLogP4.12
TPSA121.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate (CID 140628573) is tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate is COC(=O)c1nc(-c2ccc3c(c2)N=C(C(=O)OC(C)(C)C)CC3)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate?
The InChIKey is BOWWLKHQNTULAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O7S/c1-21(2,3)33-19(28)15-8-7-12-5-6-13(11-16(12)26-15)14-9-10-17(18(27-14)20(29)32-4)34-35(30,31)22(23,24)25/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate?
tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate has a molecular weight of 514.48 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-methoxycarbonyl-5-(trifluoromethylsulfonyloxy)-2-pyridinyl]-3,4-dihydroquinoline-2-carboxylate is sourced from PubChem (CID 140628573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).