benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C15H16F3NO5S — CID 11234327

IUPACbenzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H16F3NO5S/c1-11-7-8-13(24-25(21,22)15(16,17)18)19(9-11)14(20)23-10-12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3
InChIKeyJAWPLKOIDBYNGV-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.37
Rot. Bonds4

About benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11234327) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID11234327
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Namebenzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H16F3NO5S/c1-11-7-8-13(24-25(21,22)15(16,17)18)19(9-11)14(20)23-10-12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3
InChIKeyJAWPLKOIDBYNGV-UHFFFAOYSA-N
XLogP3.37
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.37
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 benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 11234327) is benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JAWPLKOIDBYNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c1-11-7-8-13(24-25(21,22)15(16,17)18)19(9-11)14(20)23-10-12-5-3-2-4-6-12/h2-6,8,11H,7,9-10H2,1H3.
What are the key properties of benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11234327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).