3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-5.1258 3.9406 1.0417 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5830 -0.2804 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4569 -1.8235 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 -1.0230 -1.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 4.4304 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0398 4.0951 -1.3954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2258 -2.8126 0.2166 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 -1.3711 -1.3578 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 -2.0185 -0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -1.4546 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 -2.4703 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0336 -2.4459 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9584 -3.4256 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3733 -3.7158 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6247 -1.0423 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0212 -3.6166 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7091 0.2370 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9694 0.6774 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 -2.1990 1.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 1.0718 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 1.9133 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3992 2.3246 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 2.7354 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5202 -0.4939 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9157 -0.0962 -0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1854 0.4647 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9763 1.2600 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2462 1.8209 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6417 2.2185 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 3.6325 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6383 -0.5334 -2.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 -2.9139 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3879 -1.2297 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8993 -0.5087 -0.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9379 -1.6090 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0303 -2.9691 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 -3.3369 -1.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8544 -1.9670 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 -3.6743 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 -4.3605 0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -4.7545 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1306 -3.4534 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8873 -4.2903 1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3447 -3.9569 2.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 -1.5301 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9679 -2.1794 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8992 0.7738 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4936 2.2230 -0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 2.9876 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 0.2012 2.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2768 1.6205 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 2.5340 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8231 0.0059 -3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5576 0.0594 -2.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8636 -1.4059 -3.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3904 5.3815 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 30 1 0 0 0 0
5 56 1 0 0 0 0
6 30 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-3-methoxybenzoic acid
4.2 InChI
InChI=1S/C23H25FN2O5/c1-29-21-13-16(23(27)28)3-6-19(21)30-12-2-9-26-10-7-15(8-11-26)22-18-5-4-17(24)14-20(18)31-25-22/h3-6,13-15H,2,7-12H2,1H3,(H,27,28)
4.3 InChIKey
AXUKEZOJOPXXTB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)O)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F
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)
