[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate

C15H13F3N2O6S — CID 168872676

IUPAC[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
SMILESO=C1CCC(N2Cc3cc(COS(=O)(=O)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C15H13F3N2O6S/c16-15(17,18)27(24,25)26-7-8-1-2-10-9(5-8)6-20(14(10)23)11-3-4-12(21)19-13(11)22/h1-2,5,11H,3-4,6-7H2,(H,19,21,22)
InChIKeyFHCWFTRKKCSNSF-UHFFFAOYSA-N
MW406.34 g/mol
LogP0.81
Rot. Bonds4

About [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate

[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate (PubChem CID 168872676) has the molecular formula C15H13F3N2O6S and a molecular weight of 406.34 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
PubChem CID168872676
Molecular FormulaC15H13F3N2O6S
Molecular Weight406.34 g/mol
Exact Mass406.04
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate
SMILESO=C1CCC(N2Cc3cc(COS(=O)(=O)C(F)(F)F)ccc3C2=O)C(=O)N1
InChIInChI=1S/C15H13F3N2O6S/c16-15(17,18)27(24,25)26-7-8-1-2-10-9(5-8)6-20(14(10)23)11-3-4-12(21)19-13(11)22/h1-2,5,11H,3-4,6-7H2,(H,19,21,22)
InChIKeyFHCWFTRKKCSNSF-UHFFFAOYSA-N
XLogP0.81
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]methyl trifluoromethanesulfonate
CID 168872038
3-[6-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methanesulfonic acid
CID 86630765
3-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167612932
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298
3-[3-oxo-6-[[[4-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734852
7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]heptanoic acid
CID 155177635
3-[3-oxo-6-(2-oxo-2-piperidin-1-ylethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176616040
3-[6-[[[2,2-difluoro-3-(methylamino)propyl]-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715274
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate (CID 168872676) is [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate is O=C1CCC(N2Cc3cc(COS(=O)(=O)C(F)(F)F)ccc3C2=O)C(=O)N1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate?
The InChIKey is FHCWFTRKKCSNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O6S/c16-15(17,18)27(24,25)26-7-8-1-2-10-9(5-8)6-20(14(10)23)11-3-4-12(21)19-13(11)22/h1-2,5,11H,3-4,6-7H2,(H,19,21,22).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate?
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate has a molecular weight of 406.34 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 168872676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).