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Molecule
Carbonic Acid, 1,1-Dimethylethyl 2,5-Dioxo-1-Pyrrolidinyl Ester
CAS: 13139-12-3 · C9H13NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13139-12-3
- Molecular Formula
- C9H13NO5
- Molecular Mass
- 215.20 g/mol
Identifiers
CAS Registry Number
13139-12-3
SMILES
CC(C)(C)OC(=O)ON1C(=O)CCC1=O
InChI Key
VTGFSVGZCYYHLO-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5H2,1-3H3
Names and Synonyms
- Carbonic Acid, 1,1-Dimethylethyl 2,5-Dioxo-1-Pyrrolidinyl Ester Systematic Name
- Carbonic acid, 1,1-dimethylethyl 2,5-dioxo-1-pyrrolidinyl ester Synonym
- Succinimide, N-(carboxyoxy)-, tert-butyl ester Synonym
- 2,5-Pyrrolidinedione, 1-[[(1,1-dimethylethoxy)carbonyl]oxy]- Synonym
- Carbonic acid, mono-tert-butyl ester, succinimido deriv. Synonym
- tert-Butyl succinimidyl carbonate Synonym
- N-(tert-Butoxycarbonyloxy)succinimide Synonym
- 1-[(tert-Butoxycarbonyl)oxy]pyrrolidine-2,5-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.20 g/mol | CAS Common Chemistry |
| 215.20499999999993 g/mol | RDKit | |
| 215.205 g/mol | RDKit | |
| Canonical SMILES | O=C(ON1C(=O)CCC1=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO5/c1-9(2,3)14-8(13)15-10-6(11)4-5-7(10)12/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTGFSVGZCYYHLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | Carbonic acid, 1,1-dimethylethyl 2,5-dioxo-1-pyrrolidinyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 1.0021 | RDKit |
| Molar Refractivity | 48.40600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 215.079372516 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 215.20 g/mol. Edit any field — others recompute live.
