tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C12H14F3N3O5S — CID 129099295

IUPACtert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(OS(=O)(=O)C(F)(F)F)nc2C1
InChIInChI=1S/C12H14F3N3O5S/c1-11(2,3)22-10(19)18-5-7-4-16-9(17-8(7)6-18)23-24(20,21)12(13,14)15/h4H,5-6H2,1-3H3
InChIKeyGEDDQULQEHYUMP-UHFFFAOYSA-N
MW369.32 g/mol
LogP1.96
Rot. Bonds2

About tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 129099295) has the molecular formula C12H14F3N3O5S and a molecular weight of 369.32 g/mol. Its IUPAC name is tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID129099295
Molecular FormulaC12H14F3N3O5S
Molecular Weight369.32 g/mol
Exact Mass369.06
IUPAC Nametert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(OS(=O)(=O)C(F)(F)F)nc2C1
InChIInChI=1S/C12H14F3N3O5S/c1-11(2,3)22-10(19)18-5-7-4-16-9(17-8(7)6-18)23-24(20,21)12(13,14)15/h4H,5-6H2,1-3H3
InChIKeyGEDDQULQEHYUMP-UHFFFAOYSA-N
XLogP1.96
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 129099295) is tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(OS(=O)(=O)C(F)(F)F)nc2C1.
What is the InChIKey of tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GEDDQULQEHYUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O5S/c1-11(2,3)22-10(19)18-5-7-4-16-9(17-8(7)6-18)23-24(20,21)12(13,14)15/h4H,5-6H2,1-3H3.
What are the key properties of tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 369.32 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(trifluoromethylsulfonyloxy)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 129099295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).