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1,2-Bis(1,1-Dimethylethyl) (2S)-4-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 166410-05-5 | C14H23NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
166410-05-5
Molecular Formula:
C14H23NO5
Molecular Mass:
285.34 g/mol
Names and Synonyms:
1,2-Bis(1,1-Dimethylethyl) (2S)-4-Oxo-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (S)-
1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (2S)-
1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate
(2S)-4-Oxopyrrolidine-1,2-dicarboxylic acid di(tert-butyl) ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h10H,7-8H2,1-6H3/t10-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 285.34 g/mol | CAS Common Chemistry |
| 285.15762283600003 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)CC1C(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO5/c1-13(2,3)19-11(17)10-7-9(16)8-15(10)12(18)20-14(4,5)6/h10H,7-8H2,1-6H3/t10-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MPNWQUWKRDADHK-JTQLQIEISA-N | CAS Common Chemistry |
| Name | 1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91000000000001 Ų | RDKit |
| LogP | 1.9065999999999999 | RDKit |
| Molar Refractivity | 72.19700000000005 | RDKit |
