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1,1-Dimethylethyl 3-Methylene-1-Pyrrolidinecarboxylate
CAS: 114214-71-0 | C10H17NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
114214-71-0
Molecular Formula:
C10H17NO2
Molecular Mass:
183.25 g/mol
Names and Synonyms:
1,1-Dimethylethyl 3-Methylene-1-Pyrrolidinecarboxylate
1-Pyrrolidinecarboxylic acid, 3-methylene-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 3-methylene-1-pyrrolidinecarboxylate
tert-Butyl 3-methylenepyrrolidine-1-carboxylate
3-Methylenepyrrolidine-1-carboxylic acid tert-butyl ester
N-tert-Butoxycarbonyl-3-methylenepyrrolidine
Identifiers:
SMILES:
C=C1CCN(C(=O)OC(C)(C)C)C1
InChI:
InChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h1,5-7H2,2-4H3
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 | 183.25 g/mol | CAS Common Chemistry |
| 183.25099999999995 g/mol | RDKit | |
| 183.125928784 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4/h1,5-7H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PXTONRTYYUAUJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-methylene-1-pyrrolidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.540000000000003 Ų | RDKit |
| LogP | 2.1834 | RDKit |
| Molar Refractivity | 51.564000000000036 | RDKit |
