methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate

C15H18F3NO6S — CID 178035848

IUPACmethyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)13(21)19-11(12(20)24-4)9-5-7-10(8-6-9)25-26(22,23)15(16,17)18/h5-8,11H,1-4H3,(H,19,21)
InChIKeyALVVWGAAZGLUAG-UHFFFAOYSA-N
MW397.37 g/mol
LogP2.29
Rot. Bonds5

About methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate

methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate (PubChem CID 178035848) has the molecular formula C15H18F3NO6S and a molecular weight of 397.37 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
PubChem CID178035848
Molecular FormulaC15H18F3NO6S
Molecular Weight397.37 g/mol
Exact Mass397.08
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate
SMILESCOC(=O)C(NC(=O)C(C)(C)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H18F3NO6S/c1-14(2,3)13(21)19-11(12(20)24-4)9-5-7-10(8-6-9)25-26(22,23)15(16,17)18/h5-8,11H,1-4H3,(H,19,21)
InChIKeyALVVWGAAZGLUAG-UHFFFAOYSA-N
XLogP2.29
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetate
CID 178035855
methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-[4-[(1-methylcyclopentyl)methoxy]phenyl]acetate
CID 176657258
methyl (2S)-2-(4-hydroxyphenyl)-2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 2341928
methyl 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-phenylacetate
CID 79793300
N-[1-(4-fluorophenyl)-2-(hydroxyamino)-2-oxoethyl]-2,2-dimethylpropanamide
CID 127042096
methyl (2R)-2-[[(2S)-2-hydroxy-2-methylbutanoyl]amino]-2-phenylacetate
CID 10778083
methyl 2-(benzenesulfonamido)-2-[4-(benzenesulfonyloxy)phenyl]acetate
CID 10766425
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87282650
[4-[1-(benzenesulfonamido)ethyl]phenyl] trifluoromethanesulfonate;methane
CID 174576553
[4-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] trifluoromethanesulfonate
CID 166461095
[4-[2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 86663509

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate (CID 178035848) is methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate is COC(=O)C(NC(=O)C(C)(C)C)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
The InChIKey is ALVVWGAAZGLUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO6S/c1-14(2,3)13(21)19-11(12(20)24-4)9-5-7-10(8-6-9)25-26(22,23)15(16,17)18/h5-8,11H,1-4H3,(H,19,21).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate?
methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate has a molecular weight of 397.37 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)-2-[4-(trifluoromethylsulfonyloxy)phenyl]acetate is sourced from PubChem (CID 178035848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).