Back to Search
1-(1,1-Dimethylethyl) 2-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
CAS: 113400-36-5 | C17H21NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113400-36-5
Molecular Formula:
C17H21NO5
Molecular Mass:
319.36 g/mol
Names and Synonyms:
1-(1,1-Dimethylethyl) 2-(Phenylmethyl) (2S)-5-Oxo-1,2-Pyrrolidinedicarboxylate
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, 1-(1,1-dimethylethyl) 2-(phenylmethyl) ester, (S)-
1-(1,1-Dimethylethyl) 2-(phenylmethyl) (2S)-5-oxo-1,2-pyrrolidinedicarboxylate
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
Benzyl N-Boc-pyroglutamate
N-tert-Butoxycarbonylpyroglutamic acid benzyl ester
(S)-2-Benzyl 1-tert-butyl 5-oxopyrrolidine-1,2-dicarboxylate
2-Benzyl 1-(tert-butyl) (S)-5-oxopyrrolidine-1,2-dicarboxylate
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1C(=O)CC[C@H]1C(=O)OCc1ccccc1
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
Key Properties
Melting Point
69-70 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.36 g/mol | CAS Common Chemistry |
| 319.35699999999997 g/mol | RDKit | |
| 319.14197277200003 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 |
| LogP | 2.655900000000001 | RDKit |
| Molar Refractivity | 82.34000000000005 | RDKit |
