3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
17 17 0 0 0 0 0 0 0999 V2000
0.5642 -2.0579 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2593 1.1932 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1421 0.2175 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0934 -1.0837 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 1.1812 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5550 1.4826 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1701 -0.2600 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7890 -0.8575 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 0.1847 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 1.2503 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7050 1.8644 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 2.2655 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 1.7740 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8847 -0.7808 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -0.3272 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -1.2189 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5214 -1.9208 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 9 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 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 14 1 0 0 0 0
7 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-oxopyrrolidine-1-carboxamide
4.2 InChI
InChI=1S/C5H8N2O2/c6-5(9)7-3-1-2-4(7)8/h1-3H2,(H2,6,9)
4.3 InChIKey
XYVMBSCIEDOIJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1)C(=O)N
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)