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Molecule
1,1-Dimethylethyl 2-Cyano-1-Pyrrolidinecarboxylate
CAS: 144688-70-0 · C10H16N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144688-70-0
- Molecular Formula
- C10H16N2O2
- Molecular Mass
- 196.25 g/mol
Identifiers
CAS Registry Number
144688-70-0
SMILES
CC(C)(C)OC(=O)N1CCCC1C#N
InChI Key
MDMSZBHMBCNYNO-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3
Names and Synonyms
- 1,1-Dimethylethyl 2-Cyano-1-Pyrrolidinecarboxylate Systematic Name
- 1-Pyrrolidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate Synonym
- tert-Butyl 2-cyanopyrrolidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.25 g/mol | CAS Common Chemistry |
| 196.24999999999997 g/mol | RDKit | |
| Canonical SMILES | N#CC1N(C(=O)OC(C)(C)C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDMSZBHMBCNYNO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 53.33 Ų | RDKit |
| LogP | 1.90948 | RDKit |
| 1.9095 | RDKit | |
| 1.76 | chempirical lib | |
| Molar Refractivity | 51.57500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 196.121177752 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 |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 196.25 g/mol. Edit any field — others recompute live.
