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1-(1,1-Dimethylethyl) 3-Ethyl 1,3-Pyrrolidinedicarboxylate
CAS: 170844-49-2 | C12H21NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170844-49-2
Molecular Formula:
C12H21NO4
Molecular Mass:
243.30 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 3-Ethyl 1,3-Pyrrolidinedicarboxylate
1,3-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 3-ethyl ester
1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate
1-O-tert-Butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
Identifiers:
SMILES:
CCOC(=O)C1CCN(C(=O)OC(C)(C)C)C1
InChI:
InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3
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 | 243.30 g/mol | CAS Common Chemistry |
| 243.30299999999994 g/mol | RDKit | |
| 243.147058152 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCC(C(=O)OCC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H21NO4/c1-5-16-10(14)9-6-7-13(8-9)11(15)17-12(2,3)4/h9H,5-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PKDQVUYUWUHNMG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| LogP | 1.8064999999999998 | RDKit |
| Molar Refractivity | 62.54700000000004 | RDKit |
