3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.8468 2.0896 -2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9817 0.9057 0.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7076 1.9866 1.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 0.3583 -0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 0.4542 -0.2828 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1235 1.8600 -0.6602 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0668 0.0713 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 2.0186 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5698 0.2327 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0327 1.6421 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -0.6109 -1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 1.1557 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4755 -1.9626 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5098 -2.8913 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -2.2718 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9341 1.6736 0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 -4.1470 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 -3.5276 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0812 -4.4651 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3190 1.2741 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 1.9404 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 0.2410 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2282 1.5691 -1.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 -0.1304 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 0.5338 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0957 -0.2609 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6073 2.6431 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7851 -0.9679 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5611 0.6769 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 1.3980 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 3.0517 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8266 0.0099 2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1037 -0.4955 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1214 1.7098 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 2.3591 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 -0.2497 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3735 -0.6732 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3139 1.4118 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4721 -2.6575 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 -1.5641 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7948 1.4938 1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7751 2.7427 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 -4.8773 -0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -3.7768 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0732 -5.4432 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4372 2.7466 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4852 -0.2851 1.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 2.0855 -1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7667 -0.9374 1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8875 0.2443 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 38 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
15 18 2 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzyl N-benzyl-N-[(1R,2R)-2-hydroxycyclohexyl]carbamate
4.2 InChI
InChI=1S/C21H25NO3/c23-20-14-8-7-13-19(20)22(15-17-9-3-1-4-10-17)21(24)25-16-18-11-5-2-6-12-18/h1-6,9-12,19-20,23H,7-8,13-16H2/t19-,20-/m1/s1
4.3 InChIKey
ODXZINOOEWWREG-WOJBJXKFSA-N
4.4 Canonical SMILES
C1CCC(C(C1)N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)O
4.5 Isomeric SMILES
C1CC[C@H]([C@@H](C1)N(CC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)O
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)
