8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C15H20F3NO7S — CID 131728966

IUPAC8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3NO7S/c1-14(2,3)25-13(21)19-8-5-6-9(19)11(12(20)24-4)10(7-8)26-27(22,23)15(16,17)18/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyWPGMCSHMQFLYGZ-DTWKUNHWSA-N
MW415.39 g/mol
LogP2.45
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 131728966) has the molecular formula C15H20F3NO7S and a molecular weight of 415.39 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID131728966
Molecular FormulaC15H20F3NO7S
Molecular Weight415.39 g/mol
Exact Mass415.09
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3NO7S/c1-14(2,3)25-13(21)19-8-5-6-9(19)11(12(20)24-4)10(7-8)26-27(22,23)15(16,17)18/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyWPGMCSHMQFLYGZ-DTWKUNHWSA-N
XLogP2.45
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.45
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 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 131728966) is 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is WPGMCSHMQFLYGZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C15H20F3NO7S/c1-14(2,3)25-13(21)19-8-5-6-9(19)11(12(20)24-4)10(7-8)26-27(22,23)15(16,17)18/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 415.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 131728966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).