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Molecule
1-(1,1-Dimethylethyl) 2-Methyl (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 108963-96-8 · C11H17NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108963-96-8
- Molecular Formula
- C11H17NO5
- Molecular Mass
- 243.26 g/mol
Identifiers
CAS Registry Number
108963-96-8
SMILES
COC(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChI Key
FNTAOUUEQHKLIU-ZETCQYMHSA-N
InChI
InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-Methyl (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-methyl ester, (S)- Synonym
- 1-(1,1-Dimethylethyl) 2-methyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate Synonym
- 1-tert-Butyl 2-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate Synonym
- Methyl N-Boc-L-pyroglutamate Synonym
- N-tert-Butoxycarbonylpyroglutamic acid methyl ester Synonym
- N-Boc-L-Pyroglutamic acid methyl ester Synonym
- 1-O-tert-Butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate Synonym
- (S)-1-tert-Butyl 2-methyl 5-oxopyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.26 g/mol | CAS Common Chemistry |
| 243.259 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)CCC1C(=O)OC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-7(9(14)16-4)5-6-8(12)13/h7H,5-6H2,1-4H3/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FNTAOUUEQHKLIU-ZETCQYMHSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C @ Solvent: Ethyl acetate, Diethyl ether | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-methyl (2S)-5-oxo-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 1.0854999999999995 | RDKit |
| 1.0855 | RDKit | |
| Molar Refractivity | 58.11800000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 243.110672644 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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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.
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MW = 243.26 g/mol. Edit any field — others recompute live.
