3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.0342 0.2134 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8052 -0.6081 1.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9292 -0.5831 -0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3319 -0.9114 0.6522 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6776 0.8658 -0.7736 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7565 0.2420 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9862 1.4225 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -0.9418 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 1.0183 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2592 0.3962 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3490 -0.9186 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9838 -0.3015 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 -0.4116 -0.5326 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3905 0.4592 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -1.8789 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0229 1.9375 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -1.8847 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2846 1.3418 -1.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 0.4731 2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6931 0.0010 2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0324 1.7440 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 2.2828 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 -1.2165 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 -1.7487 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 0.5569 -2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9333 2.0788 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1665 1.1043 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4842 -2.0008 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7479 -0.6456 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 -0.4268 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1803 -0.0832 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5589 0.1336 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3401 0.3342 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -2.5002 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6591 -2.0133 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8981 -2.2598 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 2.3004 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 2.5255 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 2.1274 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 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
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-methylbutanoate
4.2 InChI
InChI=1S/C13H23NO2/c1-4-9(2)13(15)16-12-7-10-5-6-11(8-12)14(10)3/h9-12H,4-8H2,1-3H3
4.3 InChIKey
OGQXAZJUVVPCRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1CC2CCC(C1)N2C
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)
