3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
2.6068 1.6951 0.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5408 -3.3217 -1.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 0.2151 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9263 -1.7919 0.7938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 1.2913 -0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 -1.1144 -0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4262 -0.3082 0.6557 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2412 -1.3389 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2947 -2.5438 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0243 -2.4229 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6163 -0.5696 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 0.5378 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -0.7930 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9063 0.2176 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4290 2.6027 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0910 0.2856 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 3.8289 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7268 1.4774 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8854 2.0530 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8130 0.3130 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 -1.6235 2.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2398 -0.9933 1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 -3.4859 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1513 -2.4869 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4499 0.4909 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 -1.0995 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 2.1137 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9126 2.8941 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 -0.4316 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 4.3187 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 3.5511 1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3237 4.5457 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6792 1.8682 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9305 2.9550 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 10 2 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
ethyl 1-[2-(furan-2-yl)-2-oxoethyl]-5-oxopyrrolidine-2-carboxylate
4.2 InChI
InChI=1S/C13H15NO5/c1-2-18-13(17)9-5-6-12(16)14(9)8-10(15)11-4-3-7-19-11/h3-4,7,9H,2,5-6,8H2,1H3
4.3 InChIKey
SWUUZROJPBYPLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1CCC(=O)N1CC(=O)C2=CC=CO2
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)
