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

C17H20F3NO5S — CID 11112299

IUPACbenzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20F3NO5S/c1-2-6-14-11-15(26-27(23,24)17(18,19)20)9-10-21(14)16(22)25-12-13-7-4-3-5-8-13/h3-5,7-9,14H,2,6,10-12H2,1H3
InChIKeyIRHOWPRVXUMLEI-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.95
Rot. Bonds6

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

benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 11112299) has the molecular formula C17H20F3NO5S and a molecular weight of 407.41 g/mol. Its IUPAC name is benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID11112299
Molecular FormulaC17H20F3NO5S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Namebenzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCC1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20F3NO5S/c1-2-6-14-11-15(26-27(23,24)17(18,19)20)9-10-21(14)16(22)25-12-13-7-4-3-5-8-13/h3-5,7-9,14H,2,6,10-12H2,1H3
InChIKeyIRHOWPRVXUMLEI-UHFFFAOYSA-N
XLogP3.95
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.95
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 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 11112299) is benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCC1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is IRHOWPRVXUMLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5S/c1-2-6-14-11-15(26-27(23,24)17(18,19)20)9-10-21(14)16(22)25-12-13-7-4-3-5-8-13/h3-5,7-9,14H,2,6,10-12H2,1H3.
What are the key properties of benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-propyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 11112299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).