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Phenylmethyl 3-Amino-1-Azetidinecarboxylate
CAS: 112257-20-2 | C11H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112257-20-2
Molecular Formula:
C11H14N2O2
Molecular Mass:
206.25 g/mol
Names and Synonyms:
Phenylmethyl 3-Amino-1-Azetidinecarboxylate
1-Azetidinecarboxylic acid, 3-amino-, phenylmethyl ester
Phenylmethyl 3-amino-1-azetidinecarboxylate
3-Amino-1-(benzyloxycarbonyl)azetidine
Benzyl 3-aminoazetidine-1-carboxylate
Identifiers:
SMILES:
NC1CN(C(=O)OCc2ccccc2)C1
InChI:
InChI=1S/C11H14N2O2/c12-10-6-13(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2
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 | 206.25 g/mol | CAS Common Chemistry |
| 206.245 g/mol | RDKit | |
| 206.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)N2CC(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2/c12-10-6-13(7-10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSYBBTZXKIYFRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Phenylmethyl 3-amino-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| LogP | 0.9660999999999995 | RDKit |
| Molar Refractivity | 56.175400000000025 | RDKit |
