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Molecule
1-(1,1-Dimethylethyl) 2-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 113400-36-5 · C17H21NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113400-36-5
- Molecular Formula
- C17H21NO5
- Molecular Mass
- 319.36 g/mol
Identifiers
CAS Registry Number
113400-36-5
SMILES
CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
InChI Key
TZNBTMCEMLXYEM-ZDUSSCGKSA-N
InChI
InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1
Names and Synonyms
- 1-(1,1-Dimethylethyl) 2-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate Systematic Name
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (S)- Synonym
- 1-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate Synonym
- 2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate Synonym
- Benzyl N-Boc-pyroglutamate Synonym
- N-tert-Butoxycarbonylpyroglutamic acid benzyl ester Synonym
- (S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate Synonym
- 2-Benzyl 1-(tert-butyl) (S)-5-oxopyrrolidine-1,2-dicarboxylate Synonym
- 2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.36 g/mol | CAS Common Chemistry |
| 319.35699999999997 g/mol | RDKit | |
| 319.357 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)CCC1C(=O)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO5/c1-17(2,3)23-16(21)18-13(9-10-14(18)19)15(20)22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=TZNBTMCEMLXYEM-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 1-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 2.655900000000001 | RDKit |
| 2.6559 | RDKit | |
| 2.61 | chempirical lib | |
| Molar Refractivity | 82.34000000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 319.14197277200003 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 = 319.36 g/mol. Edit any field — others recompute live.
