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Molecule
5-Oxo-L-Proline 1,1-Dimethylethyl Ester
CAS: 35418-16-7 · C9H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35418-16-7
- Molecular Formula
- C9H15NO3
- Molecular Mass
- 185.22 g/mol
Identifiers
CAS Registry Number
35418-16-7
SMILES
CC(C)(C)OC(=O)[C@@H]1CCC(O)=N1
InChI Key
QXGSPAGZWRTTOT-LURJTMIESA-N
InChI
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
Names and Synonyms
- 5-Oxo-L-Proline 1,1-Dimethylethyl Ester Synonym
- L-Proline, 5-oxo-, 1,1-dimethylethyl ester Synonym
- 5-Oxo-L-proline 1,1-dimethylethyl ester Synonym
- 5-Oxo-L-proline tert-butyl ester Synonym
- tert-Butyl L-pyroglutamate Synonym
- tert-Butyl pyroglutamate Synonym
- (S)-5-Oxoproline tert-butyl ester Synonym
- tert-Butyl (S)-5-oxo-2-pyrrolidinecarboxylate Synonym
- tert-Butyl 5-oxo-L-prolinate Synonym
- (S)-tert-Butyl 5-oxopyrrolidine-2-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.22 g/mol | CAS Common Chemistry |
| 185.22299999999996 g/mol | RDKit | |
| 185.223 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C1NC(=O)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QXGSPAGZWRTTOT-LURJTMIESA-N | CAS Common Chemistry |
| Melting Point | 104-106 °C | CAS Common Chemistry |
| Name | 5-Oxo-L-proline 1,1-dimethylethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 1.447 | RDKit |
| Molar Refractivity | 48.930800000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 185.10519334 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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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.
External Resources
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MW = 185.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO3.
