3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C9H11F3NO5S- — CID 151523753

IUPAC3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CN(C(=O)[O-])CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO5S/c1-2-6-5-13(8(14)15)4-3-7(6)18-19(16,17)9(10,11)12/h3,6H,2,4-5H2,1H3,(H,14,15)/p-1
InChIKeyPUZVREOKEBPWBY-UHFFFAOYSA-M
MW302.25 g/mol
LogP0.42
Rot. Bonds3

About 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 151523753) has the molecular formula C9H11F3NO5S- and a molecular weight of 302.25 g/mol. Its IUPAC name is 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID151523753
Molecular FormulaC9H11F3NO5S-
Molecular Weight302.25 g/mol
Exact Mass302.03
IUPAC Name3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCC1CN(C(=O)[O-])CC=C1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H12F3NO5S/c1-2-6-5-13(8(14)15)4-3-7(6)18-19(16,17)9(10,11)12/h3,6H,2,4-5H2,1H3,(H,14,15)/p-1
InChIKeyPUZVREOKEBPWBY-UHFFFAOYSA-M
XLogP0.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 50.42
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 151523753) is 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CCC1CN(C(=O)[O-])CC=C1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PUZVREOKEBPWBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F3NO5S/c1-2-6-5-13(8(14)15)4-3-7(6)18-19(16,17)9(10,11)12/h3,6H,2,4-5H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 302.25 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 151523753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).