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

C13H18F3NO5S — CID 53393334

IUPACtert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C13H18F3NO5S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3/t8-,9+/m1/s1
InChIKeyCJDKVEWDWXIBSM-BDAKNGLRSA-N
MW357.35 g/mol
LogP2.91
Rot. Bonds2

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

tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 53393334) has the molecular formula C13H18F3NO5S and a molecular weight of 357.35 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID53393334
Molecular FormulaC13H18F3NO5S
Molecular Weight357.35 g/mol
Exact Mass357.09
IUPAC Nametert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C13H18F3NO5S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3/t8-,9+/m1/s1
InChIKeyCJDKVEWDWXIBSM-BDAKNGLRSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 53393334) is tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@@H]1C=C(OS(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CJDKVEWDWXIBSM-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H18F3NO5S/c1-12(2,3)21-11(18)17-8-4-5-9(17)7-10(6-8)22-23(19,20)13(14,15)16/h6,8-9H,4-5,7H2,1-3H3/t8-,9+/m1/s1.
What are the key properties of tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 53393334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).