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Molecule
3-Carboxy-2,2,5,5-Tetramethyl-1-Pyrrolidinyloxy
CAS: 2154-68-9 · C9H16NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2154-68-9
- Molecular Formula
- C9H16NO3
- Molecular Mass
- 186.23 g/mol
Identifiers
CAS Registry Number
2154-68-9
SMILES
CC1(C)CC(C(=O)O)C(C)(C)N1[O]
InChI Key
GEPIUTWNBHBHIO-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Carboxy-2,2,5,5-Tetramethyl-1-Pyrrolidinyloxy Synonym
- 1-Pyrrolidinyloxy, 3-carboxy-2,2,5,5-tetramethyl- Synonym
- 3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxy Synonym
- 2,2,5,5-Tetramethyl-3-carboxypyrrolidinooxy Synonym
- 3-Carboxy-2,2,5,5-tetramethylpyrrolidinyloxyl Synonym
- 2,2,5,5-Tetramethyl-3-carboxypyrrolidine-N-oxyl Synonym
- 3-Carboxy-2,2,5,5-tetramethylpyrrolidine-1-oxyl Synonym
- PCA Synonym
- 2,2,5,5-Tetramethylpyrrolidine-1-oxyl-3-carboxylic acid Synonym
- PCA (radical) Synonym
- T 517 Synonym
- 2,2,5,5-Tetramethylpiperidine-1-oxyl-3-carboxylic acid Synonym
- DL-3-Carboxy-2,2,5,5-tetramethyl-1-pyrrolidinyloxyl Synonym
- 3-Carboxy-2,2,5,5-tetramethylpyrrolidinyloxy Synonym
- NSC 158842 Synonym
- 3-Carboxy-2,2,5,5-tetramethylpyrrolidin-1-oxy Synonym
- 3-Carboxy-1-oxyl-2,2,5,5-tetramethylpyrrolidine Synonym
- 3-Carboxyproxyl Synonym
- C 1406 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.23 g/mol | CAS Common Chemistry |
| 186.23099999999997 g/mol | RDKit | |
| 186.231 g/mol | RDKit | |
| 187.239 g/mol | chempirical lib | |
| 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 |
| 60.54 Ų | chempirical lib | |
| LogP | 1.2956 | RDKit |
| Molar Refractivity | 46.42630000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 186.113018372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 186.23 g/mol. Edit any field — others recompute live.
