3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

C8H10F3NO5S — CID 87118888

IUPAC3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO5S/c1-5-4-12(7(13)14)3-2-6(5)17-18(15,16)8(9,10)11/h2,5H,3-4H2,1H3,(H,13,14)
InChIKeyLJMLUYDMYJQLGY-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.37
Rot. Bonds2

About 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid

3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 87118888) has the molecular formula C8H10F3NO5S and a molecular weight of 289.23 g/mol. Its IUPAC name is 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID87118888
Molecular FormulaC8H10F3NO5S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1CN(C(=O)O)CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO5S/c1-5-4-12(7(13)14)3-2-6(5)17-18(15,16)8(9,10)11/h2,5H,3-4H2,1H3,(H,13,14)
InChIKeyLJMLUYDMYJQLGY-UHFFFAOYSA-N
XLogP1.37
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.37
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-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 87118888) is 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC1CN(C(=O)O)CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is LJMLUYDMYJQLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5S/c1-5-4-12(7(13)14)3-2-6(5)17-18(15,16)8(9,10)11/h2,5H,3-4H2,1H3,(H,13,14).
What are the key properties of 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid?
3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 289.23 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 87118888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).