tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate

C18H22F3NO6S — CID 87467726

IUPACtert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2c3cccc(OS(=O)(=O)C(F)(F)F)c3COC2(C)C1
InChIInChI=1S/C18H22F3NO6S/c1-16(2,3)27-15(23)22-8-13-11-6-5-7-14(28-29(24,25)18(19,20)21)12(11)9-26-17(13,4)10-22/h5-7,13H,8-10H2,1-4H3
InChIKeyNSBGDYYXPSQMHA-UHFFFAOYSA-N
MW437.44 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate

tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (PubChem CID 87467726) has the molecular formula C18H22F3NO6S and a molecular weight of 437.44 g/mol. Its IUPAC name is tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
PubChem CID87467726
Molecular FormulaC18H22F3NO6S
Molecular Weight437.44 g/mol
Exact Mass437.11
IUPAC Nametert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2c3cccc(OS(=O)(=O)C(F)(F)F)c3COC2(C)C1
InChIInChI=1S/C18H22F3NO6S/c1-16(2,3)27-15(23)22-8-13-11-6-5-7-14(28-29(24,25)18(19,20)21)12(11)9-26-17(13,4)10-22/h5-7,13H,8-10H2,1-4H3
InChIKeyNSBGDYYXPSQMHA-UHFFFAOYSA-N
XLogP3.54
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.54
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 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate (CID 87467726) is tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1CC2c3cccc(OS(=O)(=O)C(F)(F)F)c3COC2(C)C1.
What is the InChIKey of tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
The InChIKey is NSBGDYYXPSQMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO6S/c1-16(2,3)27-15(23)22-8-13-11-6-5-7-14(28-29(24,25)18(19,20)21)12(11)9-26-17(13,4)10-22/h5-7,13H,8-10H2,1-4H3.
What are the key properties of tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate?
tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate has a molecular weight of 437.44 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3a-methyl-6-(trifluoromethylsulfonyloxy)-1,3,5,9b-tetrahydroisochromeno[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 87467726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).