3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
2.7641 -0.3287 0.3597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2957 -1.4852 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -1.3825 -0.0672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8175 -0.1364 0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4887 -1.0890 0.6012 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 0.1887 0.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7000 1.6811 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4347 2.0758 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5437 1.1167 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5248 -0.6406 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -0.0176 1.6776 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6695 1.9376 -0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5972 2.2344 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7244 3.1237 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 1.9182 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2936 1.0452 -1.0019 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.0346 1.4649 0.7126 H 1 0 0 0 0 0 0 0 0 0 0 0
3.4597 -0.8617 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 5 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
M ISO 3 11 2 16 2 17 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2,5,5-trideuterio-1-nitrosopyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C5H8N2O3/c8-5(9)4-2-1-3-7(4)6-10/h4H,1-3H2,(H,8,9)/i3D2,4D
4.3 InChIKey
WLKPHJWEIIAIFW-FBYXXYQPSA-N
4.4 Canonical SMILES
C1CC(N(C1)N=O)C(=O)O
4.5 Isomeric SMILES
[2H]C1(CCC(N1N=O)([2H])C(=O)O)[2H]
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)