3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.2451 -2.9250 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 2.2757 -0.6676 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6220 0.5600 -0.9245 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 -1.1787 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -0.7024 -0.4521 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3541 0.1777 0.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9134 -0.5636 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8242 0.5679 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1126 0.3989 0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 -1.7167 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 1.1073 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 0.5412 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.3559 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 -0.0096 -0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6222 1.8234 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8331 -1.0588 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 0.2227 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2437 -0.2407 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2784 -1.5535 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9091 1.5909 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6077 0.3790 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 1.1028 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 -1.8415 0.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3998 -0.4559 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4983 0.8248 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9639 1.2435 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7047 -1.3719 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 0.0327 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 -0.4128 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7384 0.1109 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4307 -1.0532 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0261 0.6108 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 2.0719 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 2.5233 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.0584 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 21 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-(2-methylpropyl)-6-propan-2-ylpiperazine-2,5-dione
4.2 InChI
InChI=1S/C11H20N2O2/c1-6(2)5-8-10(14)13-9(7(3)4)11(15)12-8/h6-9H,5H2,1-4H3,(H,12,15)(H,13,14)
4.3 InChIKey
UPOUGDHEEGKEGS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CC1C(=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)
