Back to Search
1,2-Pyrrolidinedicarboxylic Acid, 1-(1,1-Dimethylethyl) 2-(2,5-Dioxo-1-Pyrrolidinyl) Ester, (2S)-
CAS: 3392-10-7 | C14H20N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3392-10-7
Molecular Formula:
C14H20N2O6
Molecular Mass:
312.32 g/mol
Names and Synonyms:
1,2-Pyrrolidinedicarboxylic Acid, 1-(1,1-Dimethylethyl) 2-(2,5-Dioxo-1-Pyrrolidinyl) Ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-(2,5-dioxo-1-pyrrolidinyl) ester, (2S)-
Succinimide, N-[(1-carboxy-L-prolyl)oxy]-, tert-butyl ester
1-Pyrrolidinecarboxylic acid, 2-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-, 1,1-dimethylethyl ester, (S)-
1-Pyrrolidinecarboxylic acid, 2-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-, 1,1-dimethylethyl ester, (2S)-
1,2-Pyrrolidinedicarboxylic acid, 1-tert-butyl ester, succinimido deriv., L-
N-Boc-L-proline N-hydroxysuccinimidyl ester
1-O-tert-Butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O
InChI:
InChI=1S/C14H20N2O6/c1-14(2,3)21-13(20)15-8-4-5-9(15)12(19)22-16-10(17)6-7-11(16)18/h9H,4-8H2,1-3H3/t9-/m0/s1
Key Properties
Melting Point
135-136 °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 | 312.32 g/mol | CAS Common Chemistry |
| 312.3220000000001 g/mol | RDKit | |
| 312.13213635999995 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CCCC1C(=O)ON2C(=O)CCC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N2O6/c1-14(2,3)21-13(20)15-8-4-5-9(15)12(19)22-16-10(17)6-7-11(16)18/h9H,4-8H2,1-3H3/t9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DICWIJISMKZDDY-VIFPVBQESA-N | CAS Common Chemistry |
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Name | 1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-(2,5-dioxo-1-pyrrolidinyl) ester, (2S)- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.22 Ų | RDKit |
| LogP | 0.9930999999999999 | RDKit |
| Molar Refractivity | 73.14100000000003 | RDKit |
