[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate

C15H22F3NO5S — CID 155170621

IUPAC[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC1(C(=O)OCC(=O)NS(=O)(=O)C(F)(F)F)CC2CCCC(C2)C1
InChIInChI=1S/C15H22F3NO5S/c1-2-14(7-10-4-3-5-11(6-10)8-14)13(21)24-9-12(20)19-25(22,23)15(16,17)18/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyZBERIVYQCQXTOP-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.49
Rot. Bonds5

About [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate

[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 155170621) has the molecular formula C15H22F3NO5S and a molecular weight of 385.40 g/mol. Its IUPAC name is [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate
PubChem CID155170621
Molecular FormulaC15H22F3NO5S
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC1(C(=O)OCC(=O)NS(=O)(=O)C(F)(F)F)CC2CCCC(C2)C1
InChIInChI=1S/C15H22F3NO5S/c1-2-14(7-10-4-3-5-11(6-10)8-14)13(21)24-9-12(20)19-25(22,23)15(16,17)18/h10-11H,2-9H2,1H3,(H,19,20)
InChIKeyZBERIVYQCQXTOP-UHFFFAOYSA-N
XLogP2.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate (CID 155170621) is [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate is CCC1(C(=O)OCC(=O)NS(=O)(=O)C(F)(F)F)CC2CCCC(C2)C1.
What is the InChIKey of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is ZBERIVYQCQXTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO5S/c1-2-14(7-10-4-3-5-11(6-10)8-14)13(21)24-9-12(20)19-25(22,23)15(16,17)18/h10-11H,2-9H2,1H3,(H,19,20).
What are the key properties of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate?
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 155170621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).