5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid

C10H12F3NO7S — CID 91184670

IUPAC5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid
SMILESCC1(C)CN(C(=O)O)CC(C(=O)O)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO7S/c1-9(2)4-14(8(17)18)3-5(7(15)16)6(9)21-22(19,20)10(11,12)13/h3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBRQHTMBFJNQSNB-UHFFFAOYSA-N
MW347.27 g/mol
LogP1.21
Rot. Bonds3

About 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid

5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid (PubChem CID 91184670) has the molecular formula C10H12F3NO7S and a molecular weight of 347.27 g/mol. Its IUPAC name is 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid
PubChem CID91184670
Molecular FormulaC10H12F3NO7S
Molecular Weight347.27 g/mol
Exact Mass347.03
IUPAC Name5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid
SMILESCC1(C)CN(C(=O)O)CC(C(=O)O)=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H12F3NO7S/c1-9(2)4-14(8(17)18)3-5(7(15)16)6(9)21-22(19,20)10(11,12)13/h3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBRQHTMBFJNQSNB-UHFFFAOYSA-N
XLogP1.21
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
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

5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1,4-dicarboxylic acid
CID 123935283
5-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 22625668
5-ethoxycarbonyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87606546
(2,6,6-trimethylcyclohexen-1-yl) trifluoromethanesulfonate
CID 11043899
5-(3-methoxy-3-oxoprop-1-enyl)-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 134262162
6,6-dimethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyridine-1-carboxylic acid
CID 150826009
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
2-methylsulfanyl-4-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylic acid
CID 150332733
4-fluoro-4-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170164780
4-(methoxyamino)-2,5-dihydropyrrole-1,3-dicarboxylic acid
CID 91435243
tert-butyl 2-(1-methylcyclopropyl)-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate;ethane
CID 172608101
(8-ethyl-2-methyl-3-oxo-6,7-dihydro-5H-pyrrolizin-1-yl) trifluoromethanesulfonate
CID 58610516

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid?
The IUPAC name of 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid (CID 91184670) is 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid.
What is the SMILES notation for 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid?
The canonical SMILES for 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid is CC1(C)CN(C(=O)O)CC(C(=O)O)=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid?
The InChIKey is BRQHTMBFJNQSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO7S/c1-9(2)4-14(8(17)18)3-5(7(15)16)6(9)21-22(19,20)10(11,12)13/h3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid?
5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid has a molecular weight of 347.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1,3-dicarboxylic acid is sourced from PubChem (CID 91184670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).