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Molecule
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
Identifiers
CAS Registry Number
166410-05-5
SMILES
CC(C)(C)OC(=O)[C@@H]1CC(=O)CN1C(=O)OC(C)(C)C
InChI Key
MPNWQUWKRDADHK-JTQLQIEISA-N
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
Names and Synonyms
- 1,2-Bis(1,1-Dimethylethyl) (2S)-4-Oxo-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, 1,2-bis(1,1-dimethylethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 4-oxo-, bis(1,1-dimethylethyl) ester, (2S)- Synonym
- 1,2-Bis(1,1-dimethylethyl) (2S)-4-oxo-1,2-pyrrolidinedicarboxylate Synonym
- (2S)-4-Oxopyrrolidine-1,2-dicarboxylic acid di(tert-butyl) ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.34 g/mol | CAS Common Chemistry |
| 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 |
| 72.91 Ų | RDKit | |
| 72.68 Ų | chempirical lib | |
| LogP | 1.9065999999999999 | RDKit |
| 1.9066 | RDKit | |
| Molar Refractivity | 72.19700000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 285.15762283600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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.
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MW = 285.34 g/mol. Edit any field — others recompute live.
