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

C17H20F3NO5S — CID 87438935

IUPACtert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3NO5S/c1-16(2,3)25-15(22)21-9-7-12(8-10-21)13-5-4-6-14(11-13)26-27(23,24)17(18,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyPPDKGITYGTZOAO-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.94
Rot. Bonds3

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

tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87438935) has the molecular formula C17H20F3NO5S and a molecular weight of 407.41 g/mol. Its IUPAC name is tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87438935
Molecular FormulaC17H20F3NO5S
Molecular Weight407.41 g/mol
Exact Mass407.10
IUPAC Nametert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F3NO5S/c1-16(2,3)25-15(22)21-9-7-12(8-10-21)13-5-4-6-14(11-13)26-27(23,24)17(18,19)20/h4-7,11H,8-10H2,1-3H3
InChIKeyPPDKGITYGTZOAO-UHFFFAOYSA-N
XLogP3.94
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.94
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 tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87438935) is tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(OS(=O)(=O)C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PPDKGITYGTZOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO5S/c1-16(2,3)25-15(22)21-9-7-12(8-10-21)13-5-4-6-14(11-13)26-27(23,24)17(18,19)20/h4-7,11H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 407.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(trifluoromethylsulfonyloxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87438935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).