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Tert-Butyl 3-Oxoazetidine-1-Carboxylate
CAS: 398489-26-4 | C8H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
398489-26-4
Molecular Formula:
C8H13NO3
Molecular Mass:
171.20 g/mol
Names and Synonyms:
Tert-Butyl 3-Oxoazetidine-1-Carboxylate
1-Azetidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester
3-Oxoazetidine-1-carboxylic acid tert-butyl ester
1-tert-Butoxycarbonyl-3-azetidinone
tert-Butyl 3-oxoazetidine-1-carboxylate
1-(tert-Butoxycarbonyl)-3-oxoazetidine
3-Oxoazetidine-1-carboxylic acid tert-butyl ester
1-Boc-3-oxoazetidine
1-Boc-azetidin-3-one
N-Boc-azetidin-3-one
3-Boc-azetidinone
N-(tert-Butoxycarbonyl)-3-oxoazetidine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(=O)C1
InChI:
InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
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 | 171.20 g/mol | CAS Common Chemistry |
| 171.19599999999997 g/mol | RDKit | |
| 171.089543276 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VMKIXWAFFVLJCK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyl 3-oxoazetidine-1-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 0.8062 | RDKit |
| Molar Refractivity | 42.81400000000002 | RDKit |
