3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.8706 -2.4099 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8930 2.7810 0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 1.0569 0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3805 -0.6817 0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 -0.2283 -0.5995 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8994 -0.6628 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0849 0.6195 0.1405 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5833 -1.2220 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 1.0442 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0598 1.5992 0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 0.3342 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 -0.8211 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5743 0.3772 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 0.9908 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9874 -0.8409 0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4123 0.3733 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1251 -1.4583 0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8376 -0.8513 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0273 -0.1309 -1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 -1.6365 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2544 0.5551 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 1.6800 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 2.1301 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2635 0.8350 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -1.3056 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8412 1.3007 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7431 -0.0607 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2909 0.5063 -2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 0.1187 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5231 -1.1397 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9545 -1.5771 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9503 1.9432 -1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 -1.3202 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 0.8456 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4578 -2.4108 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7237 -1.3320 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 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 22 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 26 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 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-benzyl-6-propan-2-ylpiperazine-2,5-dione
4.2 InChI
InChI=1S/C14H18N2O2/c1-9(2)12-14(18)15-11(13(17)16-12)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8H2,1-2H3,(H,15,18)(H,16,17)
4.3 InChIKey
OQQPOHUVAQPSHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1C(=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)
