3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
1.9827 -0.4792 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0048 0.7504 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 -1.0477 -0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2568 -0.4922 0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5664 -0.1789 -0.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1156 1.0948 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5441 1.3577 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5244 -1.3558 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4270 0.1280 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -0.0487 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9174 -0.0014 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 1.4755 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3135 -0.6821 1.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -0.5204 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4617 0.0009 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4799 1.9544 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1012 0.9966 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9623 2.2081 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5356 1.6363 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1450 -2.2339 -0.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -1.6365 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5597 -0.0738 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4212 0.3292 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4768 -1.8485 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1905 -1.0706 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 1.8197 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 1.9991 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 1.8319 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2389 -1.7753 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1433 -0.3827 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3335 -0.3986 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 -1.5655 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 0.0607 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5312 -0.4508 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
tert-butyl N-[(3R)-piperidin-3-yl]carbamate
4.2 InChI
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-8-5-4-6-11-7-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m1/s1
4.3 InChIKey
WUOQXNWMYLFAHT-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCCNC1
4.5 Isomeric SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCNC1
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)