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

C18H22F3NO5S — CID 11396064

IUPACbenzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)C1C=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H22F3NO5S/c1-17(2,3)14-9-10-22(15(11-14)27-28(24,25)18(19,20)21)16(23)26-12-13-7-5-4-6-8-13/h4-8,11,14H,9-10,12H2,1-3H3
InChIKeyPNZFQVBQNLNBBQ-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.40
Rot. Bonds4

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

benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11396064) has the molecular formula C18H22F3NO5S and a molecular weight of 421.44 g/mol. Its IUPAC name is benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID11396064
Molecular FormulaC18H22F3NO5S
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC Namebenzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)C1C=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C18H22F3NO5S/c1-17(2,3)14-9-10-22(15(11-14)27-28(24,25)18(19,20)21)16(23)26-12-13-7-5-4-6-8-13/h4-8,11,14H,9-10,12H2,1-3H3
InChIKeyPNZFQVBQNLNBBQ-UHFFFAOYSA-N
XLogP4.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.40
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 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 11396064) is benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)C1C=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PNZFQVBQNLNBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5S/c1-17(2,3)14-9-10-22(15(11-14)27-28(24,25)18(19,20)21)16(23)26-12-13-7-5-4-6-8-13/h4-8,11,14H,9-10,12H2,1-3H3.
What are the key properties of benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-tert-butyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11396064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).