Back to Search
1,1-Dimethylethyl 3-(Aminomethyl)-3-Hydroxy-1-Azetidinecarboxylate
CAS: 1008526-71-3 | C9H18N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1008526-71-3
Molecular Formula:
C9H18N2O3
Molecular Mass:
202.25 g/mol
Names and Synonyms:
1,1-Dimethylethyl 3-(Aminomethyl)-3-Hydroxy-1-Azetidinecarboxylate
1-Azetidinecarboxylic acid, 3-(aminomethyl)-3-hydroxy-, 1,1-dimethylethyl ester
1,1-Dimethylethyl 3-(aminomethyl)-3-hydroxy-1-azetidinecarboxylate
tert-Butyl 3-(aminomethyl)-3-hydroxyazetidine-1-carboxylate
1-Boc-3-hydroxy-3-(aminomethyl)azetidine
Identifiers:
SMILES:
CC(C)(C)OC(=O)N1CC(O)(CN)C1
InChI:
InChI=1S/C9H18N2O3/c1-8(2,3)14-7(12)11-5-9(13,4-10)6-11/h13H,4-6,10H2,1-3H3
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 | 202.25 g/mol | CAS Common Chemistry |
| 202.25399999999996 g/mol | RDKit | |
| 202.131742436 g/mol | RDKit | |
| 202.254 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(O)(CN)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H18N2O3/c1-8(2,3)14-7(12)11-5-9(13,4-10)6-11/h13H,4-6,10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVEHYSKQUSAZBP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 3-(aminomethyl)-3-hydroxy-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| 3 | chempirical lib | |
| Rotatable Bonds | 1 | RDKit |
| 4 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 75.78999999999999 Ų | RDKit |
| 75.79 Ų | RDKit | |
| 75.56 Ų | chempirical lib | |
| LogP | -0.07309999999999989 | RDKit |
| -0.0731 | RDKit | |
| 1.63 | chempirical lib | |
| Molar Refractivity | 51.81120000000003 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib |
Related Molecules
Other compounds with formula C9H18N2O3
