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Molecule
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
Identifiers
CAS Registry Number
175463-32-8
SMILES
CC(C)(C)OC(=O)N1CC(=O)C(C#N)C1
InChI Key
RKUQLKRPWWYRIG-UHFFFAOYSA-N
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
Names and Synonyms
- 1-Pyrrolidinecarboxylic Acid, 3-Cyano-4-Oxo-, 1,1-Dimethylethyl Ester Synonym
- 1-Pyrrolidinecarboxylic acid, 3-cyano-4-oxo-, 1,1-dimethylethyl ester Synonym
- tert-Butyl 3-cyano-4-oxo-1-pyrrolidine carboxylate Synonym
- 1-tert-Butoxycarbonyl-4-oxopyrrolidine-3-carbonitrile Synonym
- 1,1-Dimethylethyl 3-cyano-4-oxo-1-pyrrolidinecarboxylate Synonym
- 1-Boc-3-cyano-4-pyrrolidinone Synonym
- 1-Boc-4-cyanopyrrolidin-3-one Synonym
- 1-Boc-3-cyano-4-oxopyrrolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.23 g/mol | CAS Common Chemistry |
| 210.23299999999998 g/mol | RDKit | |
| 210.233 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 |
| 0.946 | RDKit | |
| Molar Refractivity | 51.91700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 210.100442308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 210.23 g/mol. Edit any field — others recompute live.
