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Molecule
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
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Basic Information
- CAS Registry Number
- 3392-10-7
- Molecular Formula
- C14H20N2O6
- Molecular Mass
- 312.32 g/mol
Identifiers
CAS Registry Number
3392-10-7
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O
InChI Key
DICWIJISMKZDDY-VIFPVBQESA-N
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
Names and Synonyms
- 1,2-Pyrrolidinedicarboxylic Acid, 1-(1,1-Dimethylethyl) 2-(2,5-Dioxo-1-Pyrrolidinyl) Ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-(1,1-dimethylethyl) 2-(2,5-dioxo-1-pyrrolidinyl) ester, (2S)- Synonym
- Succinimide, N-[(1-carboxy-L-prolyl)oxy]-, tert-butyl ester Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-, 1,1-dimethylethyl ester, (S)- Synonym
- 1-Pyrrolidinecarboxylic acid, 2-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]-, 1,1-dimethylethyl ester, (2S)- Synonym
- 1,2-Pyrrolidinedicarboxylic acid, 1-tert-butyl ester, succinimido deriv., L- Synonym
- N-Boc-L-proline N-hydroxysuccinimidyl ester Synonym
- 1-O-tert-Butyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.32 g/mol | CAS Common Chemistry |
| 312.3220000000001 g/mol | RDKit | |
| 312.322 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 |
| 92.76 Ų | chempirical lib | |
| LogP | 0.9930999999999999 | RDKit |
| 0.9931 | RDKit | |
| Molar Refractivity | 73.14100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 312.13213635999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 312.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H20N2O6.
