ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate

C23H24F3NO5S — CID 135075311

IUPACethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(Cc2ccccc2)(Cc2ccccc2)C1
InChIInChI=1S/C23H24F3NO5S/c1-2-31-21(28)27-14-13-20(32-33(29,30)23(24,25)26)22(17-27,15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-13H,2,14-17H2,1H3
InChIKeyHVBPHNHYHJFNPX-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.68
Rot. Bonds7

About ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate

ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate (PubChem CID 135075311) has the molecular formula C23H24F3NO5S and a molecular weight of 483.51 g/mol. Its IUPAC name is ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
PubChem CID135075311
Molecular FormulaC23H24F3NO5S
Molecular Weight483.51 g/mol
Exact Mass483.13
IUPAC Nameethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate
SMILESCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(Cc2ccccc2)(Cc2ccccc2)C1
InChIInChI=1S/C23H24F3NO5S/c1-2-31-21(28)27-14-13-20(32-33(29,30)23(24,25)26)22(17-27,15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-13H,2,14-17H2,1H3
InChIKeyHVBPHNHYHJFNPX-UHFFFAOYSA-N
XLogP4.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The IUPAC name of ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate (CID 135075311) is ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The canonical SMILES for ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate is CCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)C(Cc2ccccc2)(Cc2ccccc2)C1.
What is the InChIKey of ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
The InChIKey is HVBPHNHYHJFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO5S/c1-2-31-21(28)27-14-13-20(32-33(29,30)23(24,25)26)22(17-27,15-18-9-5-3-6-10-18)16-19-11-7-4-8-12-19/h3-13H,2,14-17H2,1H3.
What are the key properties of ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate?
ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate has a molecular weight of 483.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dibenzyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 135075311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).