3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid

C9H12F3NO5S — CID 87398385

IUPAC3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO5S/c1-8(2)5-13(7(14)15)4-3-6(8)18-19(16,17)9(10,11)12/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyIKLFLQXFKDYLED-UHFFFAOYSA-N
MW303.26 g/mol
LogP1.76
Rot. Bonds2

About 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid

3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid (PubChem CID 87398385) has the molecular formula C9H12F3NO5S and a molecular weight of 303.26 g/mol. Its IUPAC name is 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid
PubChem CID87398385
Molecular FormulaC9H12F3NO5S
Molecular Weight303.26 g/mol
Exact Mass303.04
IUPAC Name3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid
SMILESCC1(C)CN(C(=O)O)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO5S/c1-8(2)5-13(7(14)15)4-3-6(8)18-19(16,17)9(10,11)12/h3H,4-5H2,1-2H3,(H,14,15)
InChIKeyIKLFLQXFKDYLED-UHFFFAOYSA-N
XLogP1.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid?
The IUPAC name of 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid (CID 87398385) is 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid is CC1(C)CN(C(=O)O)CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid?
The InChIKey is IKLFLQXFKDYLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5S/c1-8(2)5-13(7(14)15)4-3-6(8)18-19(16,17)9(10,11)12/h3H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid?
3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylic acid is sourced from PubChem (CID 87398385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).