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Molecule
2,5-Dioxo-1-Pyrrolidinyl 3-[2-[2-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)Ethoxy]Ethoxy]Propanoate
CAS: 1433997-01-3 · C15H18N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1433997-01-3
- Molecular Formula
- C15H18N2O8
- Molecular Mass
- 354.32 g/mol
Identifiers
CAS Registry Number
1433997-01-3
SMILES
O=C(CCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O
InChI Key
KMEJZQCDHANYJV-UHFFFAOYSA-N
InChI
InChI=1S/C15H18N2O8/c18-11-1-2-12(19)16(11)6-8-24-10-9-23-7-5-15(22)25-17-13(20)3-4-14(17)21/h1-2H,3-10H2
Names and Synonyms
- 2,5-Dioxo-1-Pyrrolidinyl 3-[2-[2-(2,5-Dihydro-2,5-Dioxo-1H-Pyrrol-1-Yl)Ethoxy]Ethoxy]Propanoate Systematic Name
- Propanoic acid, 3-[2-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy]ethoxy]-, 2,5-dioxo-1-pyrrolidinyl ester Synonym
- 2,5-Dioxo-1-pyrrolidinyl 3-[2-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy]ethoxy]propanoate Synonym
- 2,5-Dioxopyrrolidin-1-yl 3-(2-(2-(2,5-dioxo-2H-pyrrol-1(5H)-yl)ethoxy)ethoxy)propanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.32 g/mol | CAS Common Chemistry |
| 354.31500000000017 g/mol | RDKit | |
| 354.315 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)CCOCCOCCN2C(=O)C=CC2=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O8/c18-11-1-2-12(19)16(11)6-8-24-10-9-23-7-5-15(22)25-17-13(20)3-4-14(17)21/h1-2H,3-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KMEJZQCDHANYJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dioxo-1-pyrrolidinyl 3-[2-[2-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)ethoxy]ethoxy]propanoate | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 119.51999999999998 Ų | RDKit |
| 119.52 Ų | RDKit | |
| 119.06 Ų | chempirical lib | |
| LogP | -1.0580999999999987 | RDKit |
| -1.0581 | RDKit | |
| Molar Refractivity | 79.29400000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 354.10631553599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 354.32 g/mol. Edit any field — others recompute live.
