3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.9380 0.3999 -2.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 1.4164 0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2143 -2.9649 0.0546 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5744 1.3532 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1495 2.7597 0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7341 -0.9468 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -0.6367 0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5134 1.5790 -0.9607 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -1.1694 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2364 -0.1849 0.1744 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5029 0.6417 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9458 1.1163 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5068 0.6222 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7744 0.2015 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -0.6755 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -1.9682 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0542 -1.9876 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2574 1.9120 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7380 -0.3624 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 -3.0559 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6400 -1.4290 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 -2.7627 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0018 1.4544 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.1527 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5093 0.8096 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5403 0.7112 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3858 2.9322 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0736 0.0820 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9069 -1.0531 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 1.5181 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3141 0.0450 2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1307 1.7508 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6367 0.2669 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7275 2.1055 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0470 0.6757 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 -4.0809 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8977 -3.5829 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6501 -1.9701 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 0.7287 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2824 0.6641 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4977 -0.2830 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5526 1.0934 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9166 1.1397 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9567 0.9490 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5802 1.0015 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5590 -0.3773 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9554 3.4767 -0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4714 3.0730 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9844 3.4019 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 16 2 0 0 0 0
4 23 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 13 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 38 1 0 0 0 0
10 11 1 0 0 0 0
10 13 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
14 15 1 0 0 0 0
15 17 2 0 0 0 0
15 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
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 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-5-yl]amino]acetate
4.2 InChI
InChI=1S/C19H21N3O6/c1-19(2,3)28-15(24)9-20-10-4-5-11-12(8-10)18(27)22(17(11)26)13-6-7-14(23)21-16(13)25/h4-5,8,13,20H,6-7,9H2,1-3H3,(H,21,23,25)
4.3 InChIKey
UWWJGEOCKIODLB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CNC1=CC2=C(C=C1)C(=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)
