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Molecule
1-(1,1-Dimethylethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 53100-44-0 · C10H15NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53100-44-0
- Molecular Formula
- C10H15NO5
- Molecular Mass
- 229.23 g/mol
Identifiers
CAS Registry Number
53100-44-0
SMILES
CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)O
InChI Key
MJLQPFJGZTYCMH-LURJTMIESA-N
InChI
InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) ester, (S)- Synonym
- 1-(1,1-Dimethylethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate Synonym
- N-tert-Butoxycarbonyl-L-pyroglutamic acid Synonym
- N-Boc-L-pyroglutamic acid Synonym
- (S)-1-(tert-Butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid Synonym
- (2S)-1-[(tert-Butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid Synonym
- (2S)-1-[(2-Methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.23 g/mol | CAS Common Chemistry |
| 229.23199999999997 g/mol | RDKit | |
| 229.232 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)CCC1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MJLQPFJGZTYCMH-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) (2S)-5-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 |
| 83.68 Ų | chempirical lib | |
| LogP | 0.9971000000000001 | RDKit |
| 0.9971 | RDKit | |
| Molar Refractivity | 53.73780000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 229.09502258 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 229.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO5.
