3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
20 20 0 1 0 0 0 0 0999 V2000
2.0491 0.2939 -0.9794 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4139 -1.5729 0.1642 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8251 -0.4076 1.0800 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0801 0.4466 0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7549 0.9356 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0514 0.1335 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7501 -1.0104 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6065 1.5890 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 -0.4078 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2682 0.7541 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 2.0058 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 0.7624 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3689 -0.2169 -1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 -1.3889 0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 -1.8455 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 0.1733 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2463 2.2643 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2105 2.1911 1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 1.2149 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8070 -0.2456 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-methylpyrrolidine-2-carboxylic acid
4.2 InChI
InChI=1S/C6H11NO2/c1-6(5(8)9)3-2-4-7-6/h7H,2-4H2,1H3,(H,8,9)/t6-/m1/s1
4.3 InChIKey
LWHHAVWYGIBIEU-ZCFIWIBFSA-N
4.4 Canonical SMILES
CC1(CCCN1)C(=O)O
4.5 Isomeric SMILES
C[C@@]1(CCCN1)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)