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1,1-Dimethylethyl 3-(1-Hydroxy-1-Methylethyl)-1-Azetidinecarboxylate
CAS: 1257293-79-0 | C11H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1257293-79-0
Molecular Formula:
C11H21NO3
Molecular Mass:
215.29 g/mol
Names and Synonyms:
1,1-Dimethylethyl 3-(1-Hydroxy-1-Methylethyl)-1-Azetidinecarboxylate
1-Azetidinecarboxylic acid, 3-(1-hydroxy-1-methylethyl)-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 3-(1-hydroxy-1-methylethyl)-1-azetidinecarboxylate
3-(1-Hydroxy-1-methylethyl)azetidine-1-carboxylic acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(C(C)(C)O)C1
InChI:
InChI=1S/C11H21NO3/c1-10(2,3)15-9(13)12-6-8(7-12)11(4,5)14/h8,14H,6-7H2,1-5H3
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 | 215.29 g/mol | CAS Common Chemistry |
| 215.29299999999998 g/mol | RDKit | |
| 215.152143532 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(C1)C(O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO3/c1-10(2,3)15-9(13)12-6-8(7-12)11(4,5)14/h8,14H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GMOIZAKBLSIACP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-(1-hydroxy-1-methylethyl)-1-azetidinecarboxylate | 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 | 49.769999999999996 Ų | RDKit |
| LogP | 1.6241999999999999 | RDKit |
| Molar Refractivity | 57.59480000000004 | RDKit |
