methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate

C16H17F3N2O5S — CID 59417371

IUPACmethyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate
SMILESCOC(=O)C(Nc1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2cn1)C(C)C
InChIInChI=1S/C16H17F3N2O5S/c1-9(2)14(15(22)25-3)21-13-7-11-6-12(5-4-10(11)8-20-13)26-27(23,24)16(17,18)19/h4-9,14H,1-3H3,(H,20,21)
InChIKeyUCFFBVYDBQEDIJ-UHFFFAOYSA-N
MW406.38 g/mol
LogP3.07
Rot. Bonds6

About methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate

methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate (PubChem CID 59417371) has the molecular formula C16H17F3N2O5S and a molecular weight of 406.38 g/mol. Its IUPAC name is methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate
PubChem CID59417371
Molecular FormulaC16H17F3N2O5S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC Namemethyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate
SMILESCOC(=O)C(Nc1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2cn1)C(C)C
InChIInChI=1S/C16H17F3N2O5S/c1-9(2)14(15(22)25-3)21-13-7-11-6-12(5-4-10(11)8-20-13)26-27(23,24)16(17,18)19/h4-9,14H,1-3H3,(H,20,21)
InChIKeyUCFFBVYDBQEDIJ-UHFFFAOYSA-N
XLogP3.07
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 58629182
methyl N-[6-(4-{[(trifluoromethyl)sulfonyl]oxy}phenyl)pyrimidin-4-yl]phenylalaninate
CID 86604683
[1-[(1-Cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
CID 89103440
[1-[(1-Methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl] trifluoromethanesulfonate
CID 89103452
[1-[(4-Methoxyphenyl)methylamino]isoquinolin-6-yl] trifluoromethanesulfonate
CID 140069987
[3-[(2-Methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl] trifluoromethanesulfonate
CID 140069988
(1-Aminoisoquinolin-6-yl) trifluoromethanesulfonate
CID 140069994
[1-(Methylamino)isoquinolin-6-yl] trifluoromethanesulfonate
CID 140070002
Methane;methyl 3-phenyl-2-[[6-[4-(trifluoromethylsulfonyloxy)phenyl]pyrimidin-4-yl]amino]propanoate;prop-1-ene
CID 142894000
N-[2-(2,2-difluoroethoxy)ethyl]-6-methoxyisoquinolin-1-amine
CID 105912979
6-methoxy-N-(4,4,4-trifluorobutan-2-yl)isoquinolin-1-amine
CID 105940377
3,3,3-Trifluoro-2-[(7-hydroxyisoquinolin-1-yl)amino]-2-methylpropanoic acid
CID 106536337

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate (CID 59417371) is methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate is COC(=O)C(Nc1cc2cc(OS(=O)(=O)C(F)(F)F)ccc2cn1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate?
The InChIKey is UCFFBVYDBQEDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O5S/c1-9(2)14(15(22)25-3)21-13-7-11-6-12(5-4-10(11)8-20-13)26-27(23,24)16(17,18)19/h4-9,14H,1-3H3,(H,20,21).
What are the key properties of methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate?
methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate has a molecular weight of 406.38 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[6-(trifluoromethylsulfonyloxy)isoquinolin-3-yl]amino]butanoate is sourced from PubChem (CID 59417371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).