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Molecule
Phenylmethyl 3-Amino-1-Azetidinecarboxylate
CAS: 112257-20-2 · C11H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112257-20-2
- Molecular Formula
- C11H14N2O2
- Molecular Mass
- 206.25 g/mol
Identifiers
CAS Registry Number
112257-20-2
SMILES
NC1CN(C(=O)OCc2ccccc2)C1
InChI Key
BSYBBTZXKIYFRW-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylmethyl 3-Amino-1-Azetidinecarboxylate Synonym
- 1-Azetidinecarboxylic acid, 3-amino-, phenylmethyl ester Synonym
- Phenylmethyl 3-amino-1-azetidinecarboxylate Synonym
- 3-Amino-1-(benzyloxycarbonyl)azetidine Synonym
- Benzyl 3-aminoazetidine-1-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.25 g/mol | CAS Common Chemistry |
| 206.245 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 |
| 55.33 Ų | chempirical lib | |
| LogP | 0.9660999999999995 | RDKit |
| 0.9661 | RDKit | |
| Molar Refractivity | 56.175400000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 206.105527688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 206.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2O2.
