tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C16H18F9NO5S — CID 58296115

IUPACtert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2
InChIInChI=1S/C16H18F9NO5S/c1-12(2,3)30-11(27)26-8-4-5-9(26)7-10(6-8)31-32(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h6,8-9H,4-5,7H2,1-3H3
InChIKeyCBEQUZIZRVJAGG-UHFFFAOYSA-N
MW507.37 g/mol
LogP4.81
Rot. Bonds5

About tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 58296115) has the molecular formula C16H18F9NO5S and a molecular weight of 507.37 g/mol. Its IUPAC name is tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID58296115
Molecular FormulaC16H18F9NO5S
Molecular Weight507.37 g/mol
Exact Mass507.08
IUPAC Nametert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2
InChIInChI=1S/C16H18F9NO5S/c1-12(2,3)30-11(27)26-8-4-5-9(26)7-10(6-8)31-32(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h6,8-9H,4-5,7H2,1-3H3
InChIKeyCBEQUZIZRVJAGG-UHFFFAOYSA-N
XLogP4.81
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 58296115) is tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CC(C)(C)OC(=O)N1C2C=C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1CC2.
What is the InChIKey of tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is CBEQUZIZRVJAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F9NO5S/c1-12(2,3)30-11(27)26-8-4-5-9(26)7-10(6-8)31-32(28,29)16(24,25)14(19,20)13(17,18)15(21,22)23/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 507.37 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 58296115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).