3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-2.7615 2.0644 -1.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -1.9038 -1.6067 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8336 -2.7216 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 0.2928 0.2768 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -2.5515 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -1.7671 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2070 -1.9029 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0564 -0.2981 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4526 -0.4230 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3436 1.4665 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 2.0408 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 2.8108 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9353 3.3501 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 1.3248 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2879 2.7240 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 0.4529 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 -0.8961 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0722 0.8643 1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 -1.3631 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 -0.5069 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1667 -3.0574 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2527 -2.5877 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 -3.5857 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 -1.8473 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7259 -2.2020 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9719 -2.4318 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3333 -2.0003 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3003 0.2508 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -0.1938 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2451 -0.3094 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -0.0008 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0701 1.9337 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 3.0461 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 3.3421 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 4.4326 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 3.2034 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4038 2.8501 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 0.8042 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4474 1.5620 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 -0.8789 2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8618 -3.6210 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3042 -3.6938 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpent-2-en-1-one
4.2 InChI
InChI=1S/C17H21NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h3,7-9,12H,1-2,4-6,10-11,13H2/b7-3+
4.3 InChIKey
QHWOFMXDKFORMO-XVNBXDOJSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C=CCCC2=CC3=C(C=C2)OCO3
4.5 Isomeric SMILES
C1CCN(CC1)C(=O)/C=C/CCC2=CC3=C(C=C2)OCO3
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)
