2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate

C11H20F3NO4S — CID 58403306

IUPAC2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
SMILESCCC(COC(=O)C(C)(C)CC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c1-5-8(15-20(17,18)11(12,13)14)7-19-9(16)10(3,4)6-2/h8,15H,5-7H2,1-4H3
InChIKeyTVQAOUOHGZAKPH-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.18
Rot. Bonds7

About 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate

2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate (PubChem CID 58403306) has the molecular formula C11H20F3NO4S and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
PubChem CID58403306
Molecular FormulaC11H20F3NO4S
Molecular Weight319.35 g/mol
Exact Mass319.11
IUPAC Name2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate
SMILESCCC(COC(=O)C(C)(C)CC)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H20F3NO4S/c1-5-8(15-20(17,18)11(12,13)14)7-19-9(16)10(3,4)6-2/h8,15H,5-7H2,1-4H3
InChIKeyTVQAOUOHGZAKPH-UHFFFAOYSA-N
XLogP2.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183441
(S)-Methyl 3,3-dimethyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183443
[(2S)-2-(trifluoromethylsulfonylamino)butyl] acetate
CID 176436283
2-(1,1,2,2,3,3,4,4,4-Nonafluorobutylsulfonylamino)ethyl 2-methylbutanoate
CID 23568284
[2-Methyl-2-(trifluoromethylsulfonylamino)propyl] 2,2-dimethylbutanoate
CID 58079086
2-(Trifluoromethylsulfonylamino)ethyl 2-methylbutanoate
CID 58114744
1-(Trifluoromethylsulfonylamino)propan-2-yl 2,2-dimethylbutanoate
CID 58403296
[3-Methyl-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403300
[4,4,4-Trifluoro-2-(trifluoromethylsulfonylamino)butyl] 2,2-dimethylbutanoate
CID 58403301
[4-Methyl-2-(trifluoromethylsulfonylamino)pentyl] 2,2-dimethylbutanoate
CID 58403303
2-(Trifluoromethylsulfonylamino)propyl 2,2-dimethylbutanoate
CID 58403304
1-(Trifluoromethylsulfonylamino)butan-2-yl 2,2-dimethylbutanoate
CID 58403310

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate?
The IUPAC name of 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate (CID 58403306) is 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate is CCC(COC(=O)C(C)(C)CC)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate?
The InChIKey is TVQAOUOHGZAKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO4S/c1-5-8(15-20(17,18)11(12,13)14)7-19-9(16)10(3,4)6-2/h8,15H,5-7H2,1-4H3.
What are the key properties of 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate?
2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate has a molecular weight of 319.35 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylamino)butyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58403306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).