ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

C16H18F3NO6S — CID 130300261

IUPACethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(COc2ccccn2)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H18F3NO6S/c1-2-24-14(21)15(11-25-13-5-3-4-10-20-13)8-6-12(7-9-15)26-27(22,23)16(17,18)19/h3-6,10H,2,7-9,11H2,1H3
InChIKeyXEHIGHZZGPKVRU-UHFFFAOYSA-N
MW409.38 g/mol
LogP2.94
Rot. Bonds7

About ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate

ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (PubChem CID 130300261) has the molecular formula C16H18F3NO6S and a molecular weight of 409.38 g/mol. Its IUPAC name is ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
PubChem CID130300261
Molecular FormulaC16H18F3NO6S
Molecular Weight409.38 g/mol
Exact Mass409.08
IUPAC Nameethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1(COc2ccccn2)CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H18F3NO6S/c1-2-24-14(21)15(11-25-13-5-3-4-10-20-13)8-6-12(7-9-15)26-27(22,23)16(17,18)19/h3-6,10H,2,7-9,11H2,1H3
InChIKeyXEHIGHZZGPKVRU-UHFFFAOYSA-N
XLogP2.94
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.38
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate (CID 130300261) is ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1(COc2ccccn2)CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
The InChIKey is XEHIGHZZGPKVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO6S/c1-2-24-14(21)15(11-25-13-5-3-4-10-20-13)8-6-12(7-9-15)26-27(22,23)16(17,18)19/h3-6,10H,2,7-9,11H2,1H3.
What are the key properties of ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate?
ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate has a molecular weight of 409.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(pyridin-2-yloxymethyl)-4-(trifluoromethylsulfonyloxy)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 130300261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).