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1-(1,1-Dimethylethyl) (2S)-4-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 84348-37-8 | C10H15NO5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
84348-37-8
Molecular Formula:
C10H15NO5
Molecular Mass:
229.23 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) (2S)-4-Oxo-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) ester, (2S)-
1-(tert-Butoxycarbonyl)-4-oxo-L-proline
(S)-1-(tert-Butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
N-Boc-4-oxo-L-proline
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1-(1,1-dimethylethyl) ester, (S)-
1-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate
N-tert-Butoxycarbonyl-4-oxo-L-proline
(2S)-1-(tert-Butoxycarbonyl)-4-oxo-2-pyrrolidinecarboxylic acid
(2S)-1-(tert-Butoxycarbonyl)-4-oxo-2-pyrrolidinecarboxylic acid
N-tert-Butoxycarbonyl-4-keto-L-proline
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(=O)C[C@H]1C(=O)O
InChI:
InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m0/s1
Key Properties
Melting Point
159-163 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 229.23 g/mol | CAS Common Chemistry |
| 229.23199999999997 g/mol | RDKit | |
| 229.09502258 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)CC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CKYGSXRXTIKGAJ-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 159-163 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.91 Ų | RDKit |
| LogP | 0.6495000000000002 | RDKit |
| Molar Refractivity | 53.98780000000003 | RDKit |
