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Cyclopentyl 2,5-Dioxo-1-Pyrrolidinyl Carbonate
CAS: 128595-07-3 | C10H13NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128595-07-3
Molecular Formula:
C10H13NO5
Molecular Mass:
227.22 g/mol
Names and Synonyms:
Cyclopentyl 2,5-Dioxo-1-Pyrrolidinyl Carbonate
Carbonic acid, cyclopentyl 2,5-dioxo-1-pyrrolidinyl ester
2,5-Pyrrolidinedione, 1-[[(cyclopentyloxy)carbonyl]oxy]-
Cyclopentyl 2,5-dioxo-1-pyrrolidinyl carbonate
Identifiers:
SMILES:
O=C(OC1CCCC1)ON1C(=O)CCC1=O
InChI:
InChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)16-10(14)15-7-3-1-2-4-7/h7H,1-6H2
Key Properties
Melting Point
78-80 °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 | 227.22 g/mol | CAS Common Chemistry |
| 227.21599999999998 g/mol | RDKit | |
| 227.079372516 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)OC2CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO5/c12-8-5-6-9(13)11(8)16-10(14)15-7-3-1-2-4-7/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MKHDXOXWZKDUKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 78-80 °C | CAS Common Chemistry |
| Name | Cyclopentyl 2,5-dioxo-1-pyrrolidinyl carbonate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| LogP | 1.1462 | RDKit |
| Molar Refractivity | 50.90900000000003 | RDKit |
