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3-Carboxy-2,2,5,5-Tetramethyl-1-Pyrrolidinyloxy
CAS: 2154-68-9 | C9H16NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2154-68-9
Molecular Formula:
C9H16NO3
Molecular Mass:
186.23 g/mol
Names and Synonyms:
3-Carboxy-2,2,5,5-Tetramethyl-1-Pyrrolidinyloxy
1-Pyrrolidinyloxy, 3-carboxy-2,2,5,5-tetramethyl-
3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy
2,2,5,5-Tetramethyl-3-carboxypyrrolidinooxy
3-Carboxy-2,2,5,5-tetramethylpyrrolidinyloxyl
2,2,5,5-Tetramethyl-3-carboxypyrrolidine-N-oxyl
3-Carboxy-2,2,5,5-tetramethylpyrrolidine-1-oxyl
PCA
2,2,5,5-Tetramethylpyrrolidine-1-oxyl-3-carboxylic acid
PCA (radical)
T 517
2,2,5,5-Tetramethylpiperidine-1-oxyl-3-carboxylic acid
DL-3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxyl
3-Carboxy-2,2,5,5-tetramethylpyrrolidinyloxy
NSC 158842
3-Carboxy-2,2,5,5-tetramethylpyrrolidin-1-oxy
3-Carboxy-1-oxyl-2,2,5,5-tetramethylpyrrolidine
3-Carboxyproxyl
C 1406
Identifiers:
SMILES:
CC1(C)CC(C(=O)O)C(C)(C)N1[O]
InChI:
InChI=1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12)
Key Properties
Melting Point
193 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.23 g/mol | CAS Common Chemistry |
| 186.23099999999997 g/mol | RDKit | |
| 186.113018372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CC(N([O])C1(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h6H,5H2,1-4H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GEPIUTWNBHBHIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | 3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.44 Ų | RDKit |
| LogP | 1.2956 | RDKit |
| Molar Refractivity | 46.42630000000002 | RDKit |
