3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-1.3188 -2.9568 0.4096 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9254 2.2098 1.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2117 0.4036 1.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 -1.1006 0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 -0.8023 0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5265 -0.5109 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 0.3200 0.6029 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7413 0.3721 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2180 -1.7375 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 1.0694 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4921 0.7844 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 -0.2356 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5574 1.7649 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6460 0.4136 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2800 -0.8131 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0762 1.2986 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 -1.1582 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 0.9536 -1.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7898 -0.2749 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -1.3015 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6229 -0.0431 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 -1.4629 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1736 0.4902 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7847 0.4699 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 0.8179 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7773 -1.6971 0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 0.3632 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5043 1.8731 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 0.3452 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1689 -1.2627 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 -0.2446 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 2.1195 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 2.4753 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 1.8618 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 -1.5066 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 2.2573 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8544 -2.1133 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4894 1.6411 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 -0.5432 -1.9336 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 25 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione
4.2 InChI
InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)
4.3 InChIKey
QPDMOMIYLJMOQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C(=O)NC(C(=O)N1)CC2=CC=CC=C2
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)
