tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

C12H18F3NO5S — CID 170908019

IUPACtert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO5S/c1-8-5-6-16(10(17)20-11(2,3)4)7-9(8)21-22(18,19)12(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyITBOHXGHMSSDGU-UHFFFAOYSA-N
MW345.34 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170908019) has the molecular formula C12H18F3NO5S and a molecular weight of 345.34 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID170908019
Molecular FormulaC12H18F3NO5S
Molecular Weight345.34 g/mol
Exact Mass345.09
IUPAC Nametert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C)(C)C)C=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H18F3NO5S/c1-8-5-6-16(10(17)20-11(2,3)4)7-9(8)21-22(18,19)12(13,14)15/h7-8H,5-6H2,1-4H3
InChIKeyITBOHXGHMSSDGU-UHFFFAOYSA-N
XLogP2.97
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 52.97
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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Related Compounds

tert-butyl 4-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 140988552
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl 5-methyl-4-(trifluoromethylsulfonyloxy)-2,3-dihydropyrrole-1-carboxylate
CID 168877214
tert-butyl (8aS)-7-(trifluoromethylsulfonyloxy)-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 118174501
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate;tetrakis(triphenylphosphane)
CID 158789549
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 90955389
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
tert-butyl (3R,4R)-3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
CID 89088003

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 170908019) is tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CCN(C(=O)OC(C)(C)C)C=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ITBOHXGHMSSDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO5S/c1-8-5-6-16(10(17)20-11(2,3)4)7-9(8)21-22(18,19)12(13,14)15/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170908019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).