Experimental and DFT studies on the regioselective methanolysis of 5-azido-9-oxabicyclo[6.1.0]nonan-4-yl 4-nitrobenzoate isomers
İlknur Polat, Selçuk Eşsiz and Emine Salamci
Beilstein J. Org. Chem. 2026, 22, 547–556.
https://doi.org/10.3762/bjoc.22.40
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C17H20N4O2 |
| Molecular Weight | 312.37 g/mol |
| Exact Mass | 312.1586 Da |
| InChI |
InChI=1S/C17H20N4O2/c1-21-7-6-17-10-3-4-11(19-20-18)16(17)23-15-13(22)5-2-9(14(15)17)8-12(10)21/h2,5,10-12,16,22H,3-4,6-8H2,1H3/t10-,11+,12+,16-,17-/m0/s1
|
| InChIKey |
KZOKOEQTKWBKOK-XHQKLZHNSA-N
|
| SMILES |
CN1CC[C@@]23[C@@]4([H])CC[C@H]([C@]2([H])OC5=C3C(=CC=C5O)C[C@H]41)N=[N+]=[N-]
|
| Number of Atoms | 43 |
| Number of H-Bond Acceptors | 5 |
| Number of H-Bond Donors | 1 |
| Atoms in the Largest π-System | 8 |
| XLogP | 1.0 |
