3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.0258 -2.6858 -0.9555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 2.6856 -0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1383 -0.7126 -0.9952 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1383 0.7124 -0.9955 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 0.6703 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2735 -0.6705 -0.5772 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7054 0.8022 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 -0.8020 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 0.0775 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0253 -0.0772 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 -1.4569 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 1.4568 -0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1814 0.5601 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -1.4330 1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 -0.5601 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 1.4332 1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0394 1.0958 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0394 -1.0961 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 0.4418 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 1.8675 1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9306 -0.4414 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -1.8672 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2694 0.2865 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2692 -0.2861 2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9642 -1.1870 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 1.1868 -1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0637 0.2737 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2786 1.6496 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 0.1264 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 -1.8151 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 -1.9332 1.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8484 -1.7792 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2785 -1.6496 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -0.1264 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0637 -0.2739 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 1.9336 1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8485 1.7796 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1231 1.8152 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 24 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3,6-bis(2-methylpropyl)piperazine-2,5-dione
4.2 InChI
InChI=1S/C12H22N2O2/c1-7(2)5-9-11(15)14-10(6-8(3)4)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)
4.3 InChIKey
XWYXUMDVQIOAPR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)NC(C(=O)N1)CC(C)C
4.5 Isomeric SMILES
-
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)
