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Molecule
1-(1,1-Dimethylethyl) 2-Ethyl (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 144978-12-1 · C12H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144978-12-1
- Molecular Formula
- C12H19NO5
- Molecular Mass
- 257.29 g/mol
Identifiers
CAS Registry Number
144978-12-1
SMILES
CCOC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChI Key
YWWWGFSJHCFVOW-QMMMGPOBSA-N
InChI
InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Ethyl (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-ethyl ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-ethyl ester, (S)- Synonym
- 1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate Synonym
- Ethyl N-tert-butoxycarbonylpyroglutamate Synonym
- N-tert-Butoxycarbonylpyroglutamic acid ethyl ester Synonym
- 1-Butoxycarbonyl-L-pyroglutamic acid ethyl ester Synonym
- Ethyl (S)-1-(tert-butoxycarbonyl)-5-oxopyrrolidine-2-carboxylate Synonym
- 1-tert-Butyl 2-ethyl (S)-5-oxopyrrolidine-1,2-dicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid 5-oxo-, 1-(1,1-dimethylethyl) 2-ethyl ester (2S)- Synonym
- (S)-1-tert-Butyl 2-ethyl 5-oxopyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.29 g/mol | CAS Common Chemistry |
| 257.28599999999994 g/mol | RDKit | |
| 257.286 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)CCC1C(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-7-9(14)13(8)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YWWWGFSJHCFVOW-QMMMGPOBSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-ethyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91000000000001 Ų | RDKit |
| 72.91 Ų | RDKit | |
| 72.68 Ų | chempirical lib | |
| LogP | 1.4755999999999998 | RDKit |
| 1.4756 | RDKit | |
| Molar Refractivity | 62.735000000000035 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 257.12632270800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 257.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H19NO5.
