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1,1-Dimethylethyl 2-Cyano-1-Pyrrolidinecarboxylate
CAS: 144688-70-0 | C10H16N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
144688-70-0
Molecular Formula:
C10H16N2O2
Molecular Mass:
196.25 g/mol
Names and Synonyms:
1,1-Dimethylethyl 2-Cyano-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 2-cyano-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 2-cyano-1-pyrrolidinecarboxylate
tert-Butyl 2-cyanopyrrolidine-1-carboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCCC1C#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
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 | 196.25 g/mol | CAS Common Chemistry |
| 196.24999999999997 g/mol | RDKit | |
| 196.121177752 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 |
| Molar Refractivity | 51.57500000000003 | RDKit |
