3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-0.5387 0.0457 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5734 -1.8503 1.7239 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7051 0.6886 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0176 -5.2929 -1.3014 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4895 -1.0680 0.9483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 2.3155 -0.6893 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 -0.8350 -1.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7079 -0.0439 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 -3.5366 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 2.7931 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 -1.4349 -0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9260 -1.8074 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -3.2871 -1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6212 1.9429 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.5388 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0444 -2.2537 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 0.8536 0.6146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8700 2.1332 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 -4.1339 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 2.9729 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2754 3.3634 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 4.2286 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3703 4.4219 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 3.8533 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6875 -2.2092 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7585 3.3384 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2235 -1.7751 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9003 -3.2710 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1463 -2.7266 2.6301 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5273 1.8015 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 0.7095 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2168 -0.4754 -0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0219 -1.6435 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9316 -1.6051 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6406 -1.2170 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1135 -3.5699 -2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2485 -3.5165 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 -4.1081 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2510 3.5125 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 5.0948 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 1.8603 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 5.4089 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7868 4.2347 0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0938 4.6752 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4707 4.1619 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 2.9368 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1120 -0.8419 1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7597 -1.6157 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6149 -2.5415 1.8186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5332 -4.2450 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9644 -3.3796 -0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3762 -3.0763 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5748 -3.6053 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 -2.9944 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0402 -1.9500 3.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2556 2.6112 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 1.4002 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3528 1.1315 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0754 0.3489 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 19 2 0 0 0 0
5 25 1 0 0 0 0
5 32 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 32 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 41 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 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
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl 3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]propanoate
4.2 InChI
InChI=1S/C22H27N3O7/c1-22(2,3)32-17(27)9-11-31-12-10-23-14-6-4-5-13-18(14)21(30)25(20(13)29)15-7-8-16(26)24-19(15)28/h4-6,15,23H,7-12H2,1-3H3,(H,24,26,28)
4.3 InChIKey
JMVLZNLHMGGPSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCNC1=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)
