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1,1-Dimethylethyl 3-Acetyl-1-Azetidinecarboxylate
CAS: 870089-49-9 | C10H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
870089-49-9
Molecular Formula:
C10H17NO3
Molecular Mass:
199.25 g/mol
Names and Synonyms:
1,1-Dimethylethyl 3-Acetyl-1-Azetidinecarboxylate
1-Azetidinecarboxylic acid, 3-acetyl-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 3-acetyl-1-azetidinecarboxylate
tert-Butyl 3-acetylazetidine-1-carboxylate
3-Acetyl-azetidine-1-carboxylic acid tert-butyl ester
1-Boc-3-acetyl-azetidine
Identifiers:
SMILES:
CC(=O)C1CN(C(=O)OC(C)(C)C)C1
InChI:
InChI=1S/C10H17NO3/c1-7(12)8-5-11(6-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3
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
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 199.25 g/mol | CAS Common Chemistry |
| 199.24999999999997 g/mol | RDKit | |
| 199.120843404 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C(=O)C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H17NO3/c1-7(12)8-5-11(6-8)9(13)14-10(2,3)4/h8H,5-6H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KRFZYPWUCOYOML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-acetyl-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.61 Ų | RDKit |
| LogP | 1.4423000000000001 | RDKit |
| Molar Refractivity | 51.97800000000004 | RDKit |
