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Tert-Butyl N-Hydroxycarbamate
CAS: 36016-38-3 | C5H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36016-38-3
Molecular Formula:
C5H11NO3
Molecular Weight:
133.147 g/mol
Names and Synonyms:
Tert-Butyl N-Hydroxycarbamate
N-Boc-hydroxyamine
tert-Butoxyhydroxamic acid
N-Boc-hydroxylamine
N-Hydroxycarbamic acid tert-butyl ester
NSC 144620
NSC 131086
Hydroxycarbamic acid 1,1-dimethylethyl ester
N-t-Butyloxycarbonyl hydroxylamine
1,1-Dimethylethyl N-hydroxycarbamate
N-(tert-Butyloxycarbonyl)hydroxylamine
tert-Butyl hydroxycarbamate
tert-Butyl N-hydroxycarbamate
N-(tert-Butoxycarbonyl)hydroxylamine
tert-Butoxycarbonylhydroxylamine
Carbamic acid, hydroxy-, tert-butyl ester
Carbamic acid, hydroxy-, 1,1-dimethylethyl ester
Carbamic acid, N-hydroxy-, 1,1-dimethylethyl ester
Identifiers:
SMILES:
CC(C)(C)OC(O)=NO
InChI:
InChI=1S/C5H11NO3/c1-5(2,3)9-4(7)6-8/h8H,1-3H3,(H,6,7)
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
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40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.147 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.073893212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 62.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1047 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-melting-point | 58-59 °C @ Solvent: Ligroine None | Legacy Database |
| cas-canonical-smile | O=C(OC(C)(C)C)NO None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO3/c1-5(2,3)9-4(7)6-8/h8H,1-3H3,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=DRDVJQOGFWAVLH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | tert-Butyl N-hydroxycarbamate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.688299999999984 | RDKit |
