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Molecule
1-Benzyl-2-(Methoxycarbonyl)Azetidine
CAS: 18085-37-5 · C12H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18085-37-5
- Molecular Formula
- C12H15NO2
- Molecular Mass
- 205.26 g/mol
Identifiers
CAS Registry Number
18085-37-5
SMILES
COC(=O)C1CCN1Cc1ccccc1
InChI Key
CTFFWKWHYDAMKP-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
Names and Synonyms
- 1-Benzyl-2-(Methoxycarbonyl)Azetidine Synonym
- 2-Azetidinecarboxylic acid, 1-(phenylmethyl)-, methyl ester Synonym
- 2-Azetidinecarboxylic acid, 1-benzyl-, methyl ester Synonym
- 1-Benzyl-2-(methoxycarbonyl)azetidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| 205.25700000000003 g/mol | RDKit | |
| 205.257 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1N(CC=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CTFFWKWHYDAMKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Benzyl-2-(methoxycarbonyl)azetidine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 1.4339 | RDKit |
| Molar Refractivity | 57.27300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 205.11027872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 205.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO2.
