tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate

C17H20F3NO6S — CID 59448529

IUPACtert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCc3c(OS(=O)(=O)C(F)(F)F)cccc3[C@H]2C1
InChIInChI=1S/C17H20F3NO6S/c1-16(2,3)26-15(22)21-7-11-10-5-4-6-13(12(10)9-25-14(11)8-21)27-28(23,24)17(18,19)20/h4-6,11,14H,7-9H2,1-3H3/t11-,14+/m1/s1
InChIKeyUZSIGIBMAMRJAC-RISCZKNCSA-N
MW423.41 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate

tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 59448529) has the molecular formula C17H20F3NO6S and a molecular weight of 423.41 g/mol. Its IUPAC name is tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID59448529
Molecular FormulaC17H20F3NO6S
Molecular Weight423.41 g/mol
Exact Mass423.10
IUPAC Nametert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2OCc3c(OS(=O)(=O)C(F)(F)F)cccc3[C@H]2C1
InChIInChI=1S/C17H20F3NO6S/c1-16(2,3)26-15(22)21-7-11-10-5-4-6-13(12(10)9-25-14(11)8-21)27-28(23,24)17(18,19)20/h4-6,11,14H,7-9H2,1-3H3/t11-,14+/m1/s1
InChIKeyUZSIGIBMAMRJAC-RISCZKNCSA-N
XLogP3.15
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.15
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate (CID 59448529) is tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2OCc3c(OS(=O)(=O)C(F)(F)F)cccc3[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is UZSIGIBMAMRJAC-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20F3NO6S/c1-16(2,3)26-15(22)21-7-11-10-5-4-6-13(12(10)9-25-14(11)8-21)27-28(23,24)17(18,19)20/h4-6,11,14H,7-9H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 423.41 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,9bS)-6-(trifluoromethylsulfonyloxy)-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 59448529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).