1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

C13H18F3NO7S — CID 90420493

IUPAC1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO7S/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16/h5,9H,6-7H2,1-4H3
InChIKeyQLFLGTYKJPJRLM-UHFFFAOYSA-N
MW389.35 g/mol
LogP1.92
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (PubChem CID 90420493) has the molecular formula C13H18F3NO7S and a molecular weight of 389.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
PubChem CID90420493
Molecular FormulaC13H18F3NO7S
Molecular Weight389.35 g/mol
Exact Mass389.08
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H18F3NO7S/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16/h5,9H,6-7H2,1-4H3
InChIKeyQLFLGTYKJPJRLM-UHFFFAOYSA-N
XLogP1.92
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-tert-butyl 2-O-methyl 5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate
CID 118235782
tert-butyl (2R)-2-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118897319
tert-butyl (2S)-2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129410140
1-O-tert-butyl 2-O-methyl 4-oxopiperidine-1,2-dicarboxylate;1-O-tert-butyl 6-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,6-dicarboxylate
CID 161164468
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
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1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
[(4S,5R)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexen-1-yl] trifluoromethanesulfonate
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1-O-tert-butyl 2-O-methyl (2S,4Z)-4-ethylidenepyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate (CID 90420493) is 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is COC(=O)C1CC(OS(=O)(=O)C(F)(F)F)=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
The InChIKey is QLFLGTYKJPJRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO7S/c1-12(2,3)23-11(19)17-6-5-8(7-9(17)10(18)22-4)24-25(20,21)13(14,15)16/h5,9H,6-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate has a molecular weight of 389.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 90420493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).