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2,2,5,5-Tetramethyl-3-Pyrrolidinecarboxamide
CAS: 702-96-5 | C9H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
702-96-5
Molecular Formula:
C9H18N2O
Molecular Mass:
170.26 g/mol
Names and Synonyms:
2,2,5,5-Tetramethyl-3-Pyrrolidinecarboxamide
3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl-
2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide
3-Aminocarbonyl-2,2,5,5-tetramethylpyrrolidine
3-Carbamoyl-2,2,5,5-tetramethylpyrrolidine
2,2,5,5-Tetramethylpyrrolidine-3-carboxamide
2,2,5,5-Tetramethyl-pyrrolidine-3-carboxylic acid amide
Identifiers:
SMILES:
CC1(C)CC(C(=N)O)C(C)(C)N1
InChI:
InChI=1S/C9H18N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h6,11H,5H2,1-4H3,(H2,10,12)
Key Properties
Melting Point
126-129 °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 | 170.26 g/mol | CAS Common Chemistry |
| 170.256 g/mol | RDKit | |
| 170.141913196 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1CC(NC1(C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h6,11H,5H2,1-4H3,(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=POAGFQOGFRYOFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-129 °C | CAS Common Chemistry |
| Name | 2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 56.11 Ų | RDKit |
| LogP | 1.68837 | RDKit |
| Molar Refractivity | 49.75620000000002 | RDKit |
