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Molecule
2,2,5,5-Tetramethyl-3-Pyrrolidinecarboxamide
CAS: 702-96-5 · C9H18N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702-96-5
- Molecular Formula
- C9H18N2O
- Molecular Mass
- 170.26 g/mol
Identifiers
CAS Registry Number
702-96-5
SMILES
CC1(C)CC(C(=N)O)C(C)(C)N1
InChI Key
POAGFQOGFRYOFM-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,2,5,5-Tetramethyl-3-Pyrrolidinecarboxamide Systematic Name
- 3-Pyrrolidinecarboxamide, 2,2,5,5-tetramethyl- Synonym
- 2,2,5,5-Tetramethyl-3-pyrrolidinecarboxamide Synonym
- 3-Aminocarbonyl-2,2,5,5-tetramethylpyrrolidine Synonym
- 3-Carbamoyl-2,2,5,5-tetramethylpyrrolidine Synonym
- 2,2,5,5-Tetramethylpyrrolidine-3-carboxamide Synonym
- 2,2,5,5-Tetramethyl-pyrrolidine-3-carboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.26 g/mol | CAS Common Chemistry |
| 170.256 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 |
| 1.6884 | RDKit | |
| Molar Refractivity | 49.75620000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 170.141913196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 170.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18N2O.
