8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate

C17H25F3N2O4S — CID 159152847

IUPAC8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
SMILESCN1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.CN1C2CCC1CC(=O)C2
InChIInChI=1S/C9H12F3NO3S.C8H13NO/c1-13-6-2-3-7(13)5-8(4-6)16-17(14,15)9(10,11)12;1-9-6-2-3-7(9)5-8(10)4-6/h4,6-7H,2-3,5H2,1H3;6-7H,2-5H2,1H3
InChIKeyKJNFTXQIFHAQST-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.42
Rot. Bonds2

About 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate

8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate (PubChem CID 159152847) has the molecular formula C17H25F3N2O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
PubChem CID159152847
Molecular FormulaC17H25F3N2O4S
Molecular Weight410.46 g/mol
Exact Mass410.15
IUPAC Name8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate
SMILESCN1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.CN1C2CCC1CC(=O)C2
InChIInChI=1S/C9H12F3NO3S.C8H13NO/c1-13-6-2-3-7(13)5-8(4-6)16-17(14,15)9(10,11)12;1-9-6-2-3-7(9)5-8(10)4-6/h4,6-7H,2-3,5H2,1H3;6-7H,2-5H2,1H3
InChIKeyKJNFTXQIFHAQST-UHFFFAOYSA-N
XLogP2.42
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 12038243
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 6338849
8-methyl-8-azabicyclo[3.2.1]octan-3-one;hydrobromide
CID 3057566
trimethyl-[[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]oxy]silane
CID 10943782
ethyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 85347265
3-(trifluoromethylsulfonyloxy)-6-azabicyclo[3.2.1]oct-2-ene-6-carboxylic acid
CID 90767853
[(2R,6S)-2,6-dimethyl-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 150642759
[(3aS,6aS)-1,3a,4,5,6,6a-hexahydropentalen-2-yl] trifluoromethanesulfonate
CID 129064247
(9-oxo-9λ4-thiabicyclo[3.3.1]non-2-en-3-yl) trifluoromethanesulfonate
CID 171951387
8-oxabicyclo[3.2.1]oct-2-en-3-yl trifluoromethanesulfonate
CID 150600515
cyclopropen-1-yl trifluoromethanesulfonate
CID 89361921

Frequently Asked Questions

What is the IUPAC name of 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate?
The IUPAC name of 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate (CID 159152847) is 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate.
What is the SMILES notation for 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate?
The canonical SMILES for 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate is CN1C2C=C(OS(=O)(=O)C(F)(F)F)CC1CC2.CN1C2CCC1CC(=O)C2.
What is the InChIKey of 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate?
The InChIKey is KJNFTXQIFHAQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3S.C8H13NO/c1-13-6-2-3-7(13)5-8(4-6)16-17(14,15)9(10,11)12;1-9-6-2-3-7(9)5-8(10)4-6/h4,6-7H,2-3,5H2,1H3;6-7H,2-5H2,1H3.
What are the key properties of 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate?
8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate has a molecular weight of 410.46 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-8-azabicyclo[3.2.1]octan-3-one;(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl) trifluoromethanesulfonate is sourced from PubChem (CID 159152847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).