3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid

C7H9F4NO5S — CID 89051216

IUPAC3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OS(=O)(=O)C(F)(F)F)C(F)C1
InChIInChI=1S/C7H9F4NO5S/c8-4-3-12(6(13)14)2-1-5(4)17-18(15,16)7(9,10)11/h4-5H,1-3H2,(H,13,14)
InChIKeyAOJHYEXFDLOHQL-UHFFFAOYSA-N
MW295.21 g/mol
LogP0.94
Rot. Bonds2

About 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid

3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid (PubChem CID 89051216) has the molecular formula C7H9F4NO5S and a molecular weight of 295.21 g/mol. Its IUPAC name is 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
PubChem CID89051216
Molecular FormulaC7H9F4NO5S
Molecular Weight295.21 g/mol
Exact Mass295.01
IUPAC Name3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OS(=O)(=O)C(F)(F)F)C(F)C1
InChIInChI=1S/C7H9F4NO5S/c8-4-3-12(6(13)14)2-1-5(4)17-18(15,16)7(9,10)11/h4-5H,1-3H2,(H,13,14)
InChIKeyAOJHYEXFDLOHQL-UHFFFAOYSA-N
XLogP0.94
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 50.94
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-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid (CID 89051216) is 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid is O=C(O)N1CCC(OS(=O)(=O)C(F)(F)F)C(F)C1.
What is the InChIKey of 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid?
The InChIKey is AOJHYEXFDLOHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO5S/c8-4-3-12(6(13)14)2-1-5(4)17-18(15,16)7(9,10)11/h4-5H,1-3H2,(H,13,14).
What are the key properties of 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid?
3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid has a molecular weight of 295.21 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(trifluoromethylsulfonyloxy)piperidine-1-carboxylic acid is sourced from PubChem (CID 89051216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).