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1,1-Dimethylethyl N-(3-Oxocyclohexyl)Carbamate
CAS: 885280-38-6 | C11H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885280-38-6
Molecular Formula:
C11H19NO3
Molecular Mass:
213.28 g/mol
Names and Synonyms:
1,1-Dimethylethyl N-(3-Oxocyclohexyl)Carbamate
Carbamic acid, N-(3-oxocyclohexyl)-, 1,1-dimethylethyl ester
Carbamic acid, (3-oxocyclohexyl)-, 1,1-dimethylethyl ester
1,1-Dimethylethyl N-(3-oxocyclohexyl)carbamate
(3-Oxocyclohexyl)carbamic acid tert-butyl ester
3-(((tert-Butoxy)carbonyl)amino)cyclohexanone
tert-Butyl (3-oxocyclohexyl)carbamate
tert-Butyl N-(3-oxocyclohexyl)carbamate
Identifiers:
SMILES:
CC(C)(C)OC(O)=NC1CCCC(=O)C1
InChI:
InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,12,14)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
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3
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.28 g/mol | CAS Common Chemistry |
| 213.27699999999993 g/mol | RDKit | |
| 213.136493468 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC1CC(=O)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-8-5-4-6-9(13)7-8/h8H,4-7H2,1-3H3,(H,12,14) | CAS Common Chemistry |
| InChI Key | InChIKey=VGDCXKATFLOEHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(3-oxocyclohexyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.89 Ų | RDKit |
| LogP | 2.2272 | RDKit |
| Molar Refractivity | 58.164800000000035 | RDKit |
