ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H24F3NO5S — CID 90990755

IUPACethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC.CC.O=C(Oc1ccccc1)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H12F3NO5S.2C2H6/c14-13(15,16)23(19,20)22-11-6-8-17(9-7-11)12(18)21-10-4-2-1-3-5-10;2*1-2/h1-6H,7-9H2;2*1-2H3
InChIKeyATAYRDKCMFPNEJ-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.69
Rot. Bonds3

About ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90990755) has the molecular formula C17H24F3NO5S and a molecular weight of 411.44 g/mol. Its IUPAC name is ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90990755
Molecular FormulaC17H24F3NO5S
Molecular Weight411.44 g/mol
Exact Mass411.13
IUPAC Nameethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC.CC.O=C(Oc1ccccc1)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C13H12F3NO5S.2C2H6/c14-13(15,16)23(19,20)22-11-6-8-17(9-7-11)12(18)21-10-4-2-1-3-5-10;2*1-2/h1-6H,7-9H2;2*1-2H3
InChIKeyATAYRDKCMFPNEJ-UHFFFAOYSA-N
XLogP4.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.69
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 ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90990755) is ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CC.CC.O=C(Oc1ccccc1)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ATAYRDKCMFPNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO5S.2C2H6/c14-13(15,16)23(19,20)22-11-6-8-17(9-7-11)12(18)21-10-4-2-1-3-5-10;2*1-2/h1-6H,7-9H2;2*1-2H3.
What are the key properties of ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 411.44 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl 4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90990755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).