3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
0.7031 -0.7985 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1713 -0.6169 2.1612 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 2.7570 -0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 -0.2823 0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2300 -4.0275 -0.1479 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4060 -1.5621 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5093 0.7069 -0.1311 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1691 -2.3121 0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 0.6813 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6122 -0.2158 -0.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5310 -1.0952 -1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 -2.0721 -1.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 1.5582 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 0.3185 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 -1.0483 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 2.0776 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3017 2.6220 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7135 -2.9105 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 1.7492 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 3.9328 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 3.0693 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 -1.4722 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5078 4.1506 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 0.8637 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7616 -2.3002 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8263 -2.2496 -1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5855 -1.0458 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -0.4779 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 0.3465 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 -0.4804 -2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5965 -1.6670 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6487 -1.5415 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -2.7409 -2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1914 -2.8701 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 4.7640 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4721 3.3102 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -0.2575 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 5.1674 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 1.3855 0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 1.4156 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5275 -3.0632 1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6982 -1.6675 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8173 -2.8450 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8232 -1.5827 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5929 -3.0157 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8717 -2.7817 -1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2613 -1.9072 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7878 -0.4474 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8323 -0.4109 -0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 18 2 0 0 0 0
6 28 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
16 17 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 38 1 0 0 0 0
24 28 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl 2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetate
4.2 InChI
InChI=1S/C19H21N3O6/c1-19(2,3)28-14(24)9-20-11-6-4-5-10-15(11)18(27)22(17(10)26)12-7-8-13(23)21-16(12)25/h4-6,12,20H,7-9H2,1-3H3,(H,21,23,25)
4.3 InChIKey
WZPUJNOBEUAQPN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CNC1=CC=CC2=C1C(=O)N(C2=O)C3CCC(=O)NC3=O
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)
