3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.3184 -1.3285 -2.1359 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -0.3161 2.1565 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9865 2.0904 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6667 1.3115 0.6292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8193 -0.4025 1.8632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0493 -0.1904 -0.0864 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.1242 2.6990 -0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 3.4215 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.3577 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 0.3207 -0.5325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4086 1.7235 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2790 -1.5431 -0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1308 0.7263 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6050 -2.1094 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 -1.2088 -0.3819 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4876 0.2262 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3940 -0.5884 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6523 -0.8580 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1935 -1.1568 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 0.9962 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 -1.6959 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -1.9948 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0243 -0.7702 -1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5099 -2.2644 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 0.5542 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4763 3.2651 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 4.4515 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 3.1974 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 1.4716 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 2.6747 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2238 0.4199 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2734 -1.5465 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 -2.2444 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 1.7320 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1454 0.8465 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7625 -3.1180 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 -2.2298 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6343 -1.6230 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 -0.9576 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 2.0323 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9113 -1.9055 2.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8740 -2.4375 -1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5658 -0.9766 -2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 -1.3019 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 0.3079 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 -2.9168 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5446 1.0024 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 25 1 0 0 0 0
4 47 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-methylsulfanylpiperidin-3-ylidene]acetic acid
4.2 InChI
InChI=1S/C19H22FNO3S/c1-25-16-8-9-21(11-13(16)10-17(22)23)18(19(24)12-6-7-12)14-4-2-3-5-15(14)20/h2-5,10,12,16,18H,6-9,11H2,1H3,(H,22,23)/b13-10-
4.3 InChIKey
UUMYYIQRSCXALD-RAXLEYEMSA-N
4.4 Canonical SMILES
CSC1CCN(CC1=CC(=O)O)C(C2=CC=CC=C2F)C(=O)C3CC3
4.5 Isomeric SMILES
CSC\1CCN(C/C1=C/C(=O)O)C(C2=CC=CC=C2F)C(=O)C3CC3
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)
