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Molecule
Di-Tert-Butyl-Iminodicarboxylate
CAS: 51779-32-9 · C10H19NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51779-32-9
- Molecular Formula
- C10H19NO4
- Molecular Mass
- 217.27 g/mol
Identifiers
CAS Registry Number
51779-32-9
SMILES
CC(C)(C)OC(=O)N=C(O)OC(C)(C)C
InChI Key
XCAQIUOFDMREBA-UHFFFAOYSA-N
InChI
InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)
Names and Synonyms
- Di-Tert-Butyl-Iminodicarboxylate Common Name
- Imidodicarbonic acid, 1,3-bis(1,1-dimethylethyl) ester Synonym
- Imidodicarbonic acid, bis(1,1-dimethylethyl) ester Synonym
- Imidodicarboxylic acid, di-tert-butyl ester Synonym
- 1,3-Bis(1,1-dimethylethyl) imidodicarbonate Synonym
- Di-tert-butyl imidodicarbonate Synonym
- Di-tert-butyl imidodicarboxylate Synonym
- Bis(tert-butoxycarbonyl)amine Synonym
- Di-tert-butyl iminodicarboxylate Synonym
- NSC 131088 Synonym
- Bis(Boc)amine Synonym
- Iminodicarboxylic acid di(tert-butyl) ester Synonym
- tert-Butyl N-(tert-butoxycarbonyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.27 g/mol | CAS Common Chemistry |
| 217.265 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Di-tert-butyl-iminodicarboxylate | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)NC(=O)OC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XCAQIUOFDMREBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-120 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1,3-Bis(1,1-dimethylethyl) imidodicarbonate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.6506000000000007 | RDKit |
| 2.6506 | RDKit | |
| Molar Refractivity | 57.13580000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 217.131408088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 217.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H19NO4.
