[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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Related Compounds

[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate
CID 167032177
2-cyclopentyl-N-(trifluoromethylsulfonyl)acetamide
CID 155170690
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
CID 89449458
4-[[(1R,5S)-3-ethyl-3-bicyclo[3.3.1]nonanyl]amino]butane-2-sulfonic acid
CID 89069332
1-adamantylmethyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 122674663
N-(3-ethyl-3-bicyclo[3.3.1]nonanyl)-4-(trifluoromethyl)benzenesulfonamide
CID 134204247
(3-ethyloxetan-3-yl)methyl 4-oxo-4-(trifluoromethylsulfonylamino)butanoate
CID 155170717
2-(2-bicyclo[2.2.1]heptanyl)-N-(trifluoromethylsulfonyl)acetamide
CID 155621422
ethyl 2-(trifluoromethylsulfonylamino)cyclohexane-1-carboxylate
CID 19815319
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
N-[3-(chloromethyl)pentan-3-yl]adamantane-1-carboxamide
CID 114304488

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).