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1-Pyrrolidinecarboxylic Acid, 3-Cyano-4-Oxo-, 1,1-Dimethylethyl Ester
CAS: 175463-32-8 | C10H14N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
175463-32-8
Molecular Formula:
C10H14N2O3
Molecular Mass:
210.23 g/mol
Names and Synonyms:
1-Pyrrolidinecarboxylic Acid, 3-Cyano-4-Oxo-, 1,1-Dimethylethyl Ester
1-Pyrrolidinecarboxylic acid, 3-cyano-4-oxo-, 1,1-dimethylethyl ester
tert-Butyl 3-cyano-4-oxo-1-pyrrolidine carboxylate
1-tert-Butoxycarbonyl-4-oxopyrrolidine-3-carbonitrile
1,1-Dimethylethyl 3-cyano-4-oxo-1-pyrrolidinecarboxylate
1-Boc-3-cyano-4-pyrrolidinone
1-Boc-4-cyanopyrrolidin-3-one
1-Boc-3-cyano-4-oxopyrrolidine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(=O)C(C#N)C1
InChI:
InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
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 | 210.23 g/mol | CAS Common Chemistry |
| 210.23299999999998 g/mol | RDKit | |
| 210.100442308 g/mol | RDKit | |
| Canonical SMILES | N#CC1C(=O)CN(C(=O)OC(C)(C)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O3/c1-10(2,3)15-9(14)12-5-7(4-11)8(13)6-12/h7H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RKUQLKRPWWYRIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | 1-Pyrrolidinecarboxylic acid, 3-cyano-4-oxo-, 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.4 Ų | RDKit |
| LogP | 0.94598 | RDKit |
| Molar Refractivity | 51.91700000000003 | RDKit |
