[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate

C11H16F3NO5S — CID 87958626

IUPAC[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(OS(=O)(=O)C(F)(F)F)=CCN1
InChIInChI=1S/C11H16F3NO5S/c1-10(2,3)9(16)19-8-6-7(4-5-15-8)20-21(17,18)11(12,13)14/h4,8,15H,5-6H2,1-3H3
InChIKeyFNQHSZGRCCYAPT-UHFFFAOYSA-N
MW331.31 g/mol
LogP1.65
Rot. Bonds3

About [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate

[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate (PubChem CID 87958626) has the molecular formula C11H16F3NO5S and a molecular weight of 331.31 g/mol. Its IUPAC name is [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate
PubChem CID87958626
Molecular FormulaC11H16F3NO5S
Molecular Weight331.31 g/mol
Exact Mass331.07
IUPAC Name[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CC(OS(=O)(=O)C(F)(F)F)=CCN1
InChIInChI=1S/C11H16F3NO5S/c1-10(2,3)9(16)19-8-6-7(4-5-15-8)20-21(17,18)11(12,13)14/h4,8,15H,5-6H2,1-3H3
InChIKeyFNQHSZGRCCYAPT-UHFFFAOYSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate (CID 87958626) is [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CC(OS(=O)(=O)C(F)(F)F)=CCN1.
What is the InChIKey of [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate?
The InChIKey is FNQHSZGRCCYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO5S/c1-10(2,3)9(16)19-8-6-7(4-5-15-8)20-21(17,18)11(12,13)14/h4,8,15H,5-6H2,1-3H3.
What are the key properties of [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate?
[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate has a molecular weight of 331.31 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 87958626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).