3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
18 18 0 1 0 0 0 0 0999 V2000
0.4449 -1.4894 1.0701 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -0.7656 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0264 0.9293 0.7538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 1.3173 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -0.9957 -0.2384 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1091 0.2401 -0.5629 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1435 -0.4721 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 1.0375 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 0.1984 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5531 -1.8122 -0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 0.4649 -1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5955 -0.6681 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 -0.9269 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6163 1.3839 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 1.5717 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 1.2363 1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6125 -0.7758 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1805 -0.7862 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 9 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 16 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
6 9 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 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R)-3-hydroxypyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
4.3 InChIKey
BJBUEDPLEOHJGE-DMTCNVIQSA-N
4.4 Canonical SMILES
C1CNC(C1O)C(=O)O
4.5 Isomeric SMILES
C1CN[C@@H]([C@@H]1O)C(=O)O
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)