3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-0.5390 0.0306 -1.2248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7916 1.6060 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5323 -0.8639 2.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -0.1235 -2.7446 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5261 -2.3621 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 -0.2672 -0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2901 -0.0710 0.9195 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6036 -0.0791 1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6741 0.2036 0.6581 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1211 -0.4445 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 0.3394 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2119 -0.8609 -0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8841 1.4675 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3894 0.1875 -2.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 -0.4587 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 0.9699 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8530 -0.1193 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4326 -1.2328 1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3243 -2.1846 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6204 2.8152 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -1.3865 1.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4881 1.8223 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 -3.1192 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7889 3.6735 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 -2.7241 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2177 3.1819 1.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7413 0.8737 0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 -1.0594 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5829 0.6694 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6593 -0.1852 0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 -1.5227 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4904 0.0078 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5316 0.5027 -2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3355 -0.6891 -2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1188 1.0798 -2.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0950 -2.4934 -2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 3.1995 -1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0928 2.0038 1.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1787 -1.0966 2.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8201 1.4578 2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -4.1649 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 4.7352 0.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3743 -3.4696 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3420 3.8693 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -1.6124 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 45 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C20H19NO5/c22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,22H,9-11H2,(H,23,24)/t12-,18+/m1/s1
4.3 InChIKey
GOUUPUICWUFXPM-XIKOKIGWSA-N
4.4 Canonical SMILES
C1C(CN(C1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)O
4.5 Isomeric SMILES
C1[C@H](CN([C@@H]1C(=O)O)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)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)
