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Molecule
Tert-Butyl N-Hydroxycarbamate
CAS: 36016-38-3 · C5H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 36016-38-3
- Molecular Formula
- C5H11NO3
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
36016-38-3
SMILES
CC(C)(C)OC(O)=NO
InChI Key
DRDVJQOGFWAVLH-UHFFFAOYSA-N
InChI
InChI=1S/C5H11NO3/c1-5(2,3)9-4(7)6-8/h8H,1-3H3,(H,6,7)
Names and Synonyms
- Tert-Butyl N-Hydroxycarbamate Common Name
- Carbamic acid, N-hydroxy-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, hydroxy-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, hydroxy-, tert-butyl ester Synonym
- tert-Butoxycarbonylhydroxylamine Synonym
- N-(tert-Butoxycarbonyl)hydroxylamine Synonym
- tert-Butyl N-hydroxycarbamate Synonym
- tert-Butyl hydroxycarbamate Synonym
- N-(tert-Butyloxycarbonyl)hydroxylamine Synonym
- 1,1-Dimethylethyl N-hydroxycarbamate Synonym
- N-t-Butyloxycarbonyl hydroxylamine Synonym
- Hydroxycarbamic acid 1,1-dimethylethyl ester Synonym
- NSC 131086 Synonym
- NSC 144620 Synonym
- N-Hydroxycarbamic acid tert-butyl ester Synonym
- N-Boc-hydroxylamine Synonym
- tert-Butoxyhydroxamic acid Synonym
- N-Boc-hydroxyamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.147 g/mol | RDKit | |
| Melting Point | 58-59 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)NO | CAS Common Chemistry |
| InChI | InChI=1S/C5H11NO3/c1-5(2,3)9-4(7)6-8/h8H,1-3H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DRDVJQOGFWAVLH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl N-hydroxycarbamate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.05 Ų | RDKit |
| LogP | 1.1047 | RDKit |
| Molar Refractivity | 32.688299999999984 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 133.073893212 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 = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H11NO3.
