3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-2.8814 1.8082 0.2992 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 -0.6848 0.4451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 2.5260 -0.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 2.4436 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.6065 -1.4447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3192 1.1551 0.5046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6581 0.4525 -0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7112 0.8949 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 1.9548 0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5912 0.2856 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6968 0.0396 0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 1.2940 -1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 0.1622 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8217 0.3244 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 -1.0540 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3743 0.0003 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0142 -0.5215 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6821 0.2134 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0318 -1.7700 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1584 -1.9870 1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 -1.1697 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7592 -1.6915 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3116 -2.0158 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1081 -3.2669 -0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1085 2.9310 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 2.0869 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7349 -0.7794 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 0.5132 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 0.3743 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5129 -1.0380 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 0.9362 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0330 2.3459 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2380 0.6392 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5878 -0.2837 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7297 -0.0407 0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3369 0.8732 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6965 0.8047 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9918 -2.2999 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 -1.1114 -1.8786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 -2.5082 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2025 -2.3156 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -1.4913 2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5152 -2.8742 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -1.4129 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9001 -2.3437 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4533 -4.0953 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6182 -3.5304 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -3.1488 -1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
5 13 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 22 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl 2-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane-6-carboxylate
4.2 InChI
InChI=1S/C17H24N2O4S/c1-13-5-7-14(8-6-13)24(21,22)19-11-17(12-19)9-18(10-17)15(20)23-16(2,3)4/h5-8H,9-12H2,1-4H3
4.3 InChIKey
LAKSYYYKWMUEBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC3(C2)CN(C3)C(=O)OC(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)
