methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C25H28F3NO7S — CID 140798172

IUPACmethyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1OS(=O)(=O)C(F)(F)F)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H28F3NO7S/c1-14-17-13-29(12-16-10-8-7-9-11-16)22(30)18(17)15(2)19(20(14)36-37(32,33)25(26,27)28)21(23(31)34-6)35-24(3,4)5/h7-11,21H,12-13H2,1-6H3/t21-/m0/s1
InChIKeyWCXNDOAVHJUHLD-NRFANRHFSA-N
MW543.56 g/mol
LogP4.72
Rot. Bonds7

About methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 140798172) has the molecular formula C25H28F3NO7S and a molecular weight of 543.56 g/mol. Its IUPAC name is methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID140798172
Molecular FormulaC25H28F3NO7S
Molecular Weight543.56 g/mol
Exact Mass543.15
IUPAC Namemethyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1OS(=O)(=O)C(F)(F)F)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C25H28F3NO7S/c1-14-17-13-29(12-16-10-8-7-9-11-16)22(30)18(17)15(2)19(20(14)36-37(32,33)25(26,27)28)21(23(31)34-6)35-24(3,4)5/h7-11,21H,12-13H2,1-6H3/t21-/m0/s1
InChIKeyWCXNDOAVHJUHLD-NRFANRHFSA-N
XLogP4.72
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118679393
ethyl 2-[2-benzyl-5,8-dimethyl-6-(4-methylphenyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129188035
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] trifluoromethanesulfonate;methyl 9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxylate
CID 161009202
benzyl 5-benzyl-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
CID 129203379
methyl 2-benzyl-6-methyl-3-oxo-1H-benzo[f]isoindole-4-carboxylate
CID 11024415
[7-benzyl-5-(methanesulfonamido)-8-oxo-6H-pyrrolo[3,4-g]quinolin-9-yl] tripropan-2-yl silicate
CID 42631680
benzyl 5-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-formyl-4,7-dimethyl-1,3-dihydroisoindole-2-carboxylate
CID 129203465
methyl 2-[5,8-dimethyl-7-(4-methylphenyl)-1,2,3,4-tetrahydroisoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129187653
methyl (2S)-2-[2-(4-chloro-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118584019
methyl (2S)-2-[2-(2-benzyl-4-pyridinyl)-4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1,6-dimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118218055
2-benzyl-4-methyl-3,9-dihydropyrrolo[3,4-b]carbazol-1-one
CID 135016773
methyl (2S)-2-[(2-methylpropan-2-yl)oxy]-2-[1,4,5-trimethyl-2-(4-methylphenyl)-6H-phenanthridin-3-yl]acetate
CID 118563083

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 140798172) is methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c2c(c(C)c1OS(=O)(=O)C(F)(F)F)CN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is WCXNDOAVHJUHLD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28F3NO7S/c1-14-17-13-29(12-16-10-8-7-9-11-16)22(30)18(17)15(2)19(20(14)36-37(32,33)25(26,27)28)21(23(31)34-6)35-24(3,4)5/h7-11,21H,12-13H2,1-6H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 543.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-benzyl-4,7-dimethyl-3-oxo-6-(trifluoromethylsulfonyloxy)-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 140798172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).