[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate

C15H20F3NO6S — CID 167032177

IUPAC[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate
SMILESO=C(COC(=O)CCC1CC2CCCC(C2)C1=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H20F3NO6S/c16-15(17,18)26(23,24)19-12(20)8-25-13(21)5-4-11-7-9-2-1-3-10(6-9)14(11)22/h9-11H,1-8H2,(H,19,20)
InChIKeyWLMYXPZKXXDAMJ-UHFFFAOYSA-N
MW399.39 g/mol
LogP1.67
Rot. Bonds6

About [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate

[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate (PubChem CID 167032177) has the molecular formula C15H20F3NO6S and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate
PubChem CID167032177
Molecular FormulaC15H20F3NO6S
Molecular Weight399.39 g/mol
Exact Mass399.10
IUPAC Name[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate
SMILESO=C(COC(=O)CCC1CC2CCCC(C2)C1=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H20F3NO6S/c16-15(17,18)26(23,24)19-12(20)8-25-13(21)5-4-11-7-9-2-1-3-10(6-9)14(11)22/h9-11H,1-8H2,(H,19,20)
InChIKeyWLMYXPZKXXDAMJ-UHFFFAOYSA-N
XLogP1.67
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,3,3,3-pentafluoro-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]propane-1-sulfonic acid
CID 155070051
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate
CID 155170621
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
3,3,3-trifluoro-2-[3-(9-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-2-(trifluoromethyl)propane-1-sulfonic acid
CID 138646747
3-[3-(3-bicyclo[3.3.1]nonanyl)propanoyloxy]-1,1,2,2-tetrafluoropropane-1-sulfonic acid
CID 148605201
4-[5-oxo-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
CID 130268376
2-cyclopentyl-N-(trifluoromethylsulfonyl)acetamide
CID 155170690
2-(2-bicyclo[2.2.1]heptanyl)-N-(trifluoromethylsulfonyl)acetamide
CID 155621422
2-(trifluoromethylsulfanylamino)propyl 3-(3-bicyclo[3.3.1]nonanyl)propanoate
CID 129082408
(4-methylphenyl)methyl 4-(2-oxo-3-bicyclo[3.2.1]octanyl)butanoate
CID 123808120
3-(3-bicyclo[3.3.1]nonanyl)propyl 2,2-difluoro-2-(trifluoromethylsulfonylsulfamoyl)acetate
CID 170265418
3-(oxiran-2-yl)-N-(trifluoromethylsulfonyl)propanamide
CID 146374336

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate?
The IUPAC name of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate (CID 167032177) is [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate.
What is the SMILES notation for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate?
The canonical SMILES for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate is O=C(COC(=O)CCC1CC2CCCC(C2)C1=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate?
The InChIKey is WLMYXPZKXXDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO6S/c16-15(17,18)26(23,24)19-12(20)8-25-13(21)5-4-11-7-9-2-1-3-10(6-9)14(11)22/h9-11H,1-8H2,(H,19,20).
What are the key properties of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate?
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate has a molecular weight of 399.39 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoate is sourced from PubChem (CID 167032177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).