3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.6419 -2.5085 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 2.4006 -0.2458 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 0.9880 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 -1.0876 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 -0.2072 0.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5046 -0.3785 0.0977 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6993 0.1401 0.5603 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1790 0.2915 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1922 -1.3826 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8762 1.2869 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3382 0.8112 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6264 -0.5472 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9851 -0.8541 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 0.3541 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8280 0.6934 0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9429 -0.1183 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8900 -1.2943 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 0.1116 1.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 1.2302 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0799 1.7311 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -1.8491 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 1.7597 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2046 0.8907 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 0.3765 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6552 -0.8056 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 -1.3462 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7855 -1.8178 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 -0.6585 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 -0.9509 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0837 -0.5596 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 0.4685 -1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 1.2016 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0384 0.7694 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 1.5021 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 -0.2579 0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 2 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 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
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-butan-2-yl-6-propan-2-ylpiperazine-2,5-dione
4.2 InChI
InChI=1S/C11H20N2O2/c1-5-7(4)9-11(15)12-8(6(2)3)10(14)13-9/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
4.3 InChIKey
XIQXUFYJMBDYSU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C1C(=O)NC(C(=O)N1)C(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)
