3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
1.1609 0.1473 1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7344 2.0271 -2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 -1.7709 -1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5495 -3.2427 1.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3593 -1.6384 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 -1.5638 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2760 0.8198 -0.4876 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 -2.4663 -0.0183 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 1.7283 1.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 -0.9754 1.7702 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 -0.0698 -0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2117 0.1056 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3717 -0.8734 0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 1.8647 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2832 0.8288 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 2.4263 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0660 1.7578 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 -1.4901 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 2.2880 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8923 -2.2985 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1385 3.4406 -1.7751 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5339 3.3145 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6911 1.8340 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 3.8852 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0191 0.8035 3.3225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 -0.6452 2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -2.0933 -1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1947 -1.0278 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2797 -3.4120 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3617 -2.2963 -2.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2921 -1.4074 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 0.1236 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -0.0738 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5904 1.1320 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9263 -0.7838 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0622 -0.6639 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3829 -3.4255 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5083 3.8801 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 1.0934 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 1.6896 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 2.8358 2.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 3.7111 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6168 4.6840 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0520 0.9667 3.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3741 0.9675 4.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 -1.3121 3.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8235 -0.8661 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7366 -0.9143 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1600 -1.2084 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1522 -0.9929 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -0.0278 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2297 -3.3075 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2711 -3.9300 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7493 -4.0784 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2021 -2.6456 -3.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 -3.0257 -1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9343 -1.3624 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 31 1 0 0 0 0
6 31 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 37 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
9 39 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
19 22 2 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl N-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]carbamate
4.2 InChI
InChI=1S/C21H26N4O6/c1-21(2,3)31-20(30)23-11-5-10-22-13-7-4-6-12-16(13)19(29)25(18(12)28)14-8-9-15(26)24-17(14)27/h4,6-7,14,22H,5,8-11H2,1-3H3,(H,23,30)(H,24,26,27)
4.3 InChIKey
KJDJOCQCMNPOBZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NCCCNC1=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)
