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Molecule
1,1-Dimethylethyl (3R,4S)-3-(1-Ethoxyethoxy)-2-Oxo-4-Phenyl-1-Azetidinecarboxylate
CAS: 201856-57-7 · C18H25NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 201856-57-7
- Molecular Formula
- C18H25NO5
- Molecular Mass
- 335.40 g/mol
Identifiers
CAS Registry Number
201856-57-7
SMILES
CCOC(C)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1
InChI Key
CZTZICYNMYGUNU-JQXSQYPDSA-N
InChI
InChI=1S/C18H25NO5/c1-6-22-12(2)23-15-14(13-10-8-7-9-11-13)19(16(15)20)17(21)24-18(3,4)5/h7-12,14-15H,6H2,1-5H3/t12?,14-,15+/m0/s1
Names and Synonyms
- 1,1-Dimethylethyl (3R,4S)-3-(1-Ethoxyethoxy)-2-Oxo-4-Phenyl-1-Azetidinecarboxylate Systematic Name
- 1-Azetidinecarboxylic acid, 3-(1-ethoxyethoxy)-2-oxo-4-phenyl-, 1,1-dimethylethyl ester, (3R,4S)- Synonym
- 1-Azetidinecarboxylic acid, 3-(1-ethoxyethoxy)-2-oxo-4-phenyl-, 1,1-dimethylethyl ester, [3R-(3α,4α)]-[partial]- Synonym
- 1,1-Dimethylethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenyl-1-azetidinecarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.40 g/mol | CAS Common Chemistry |
| 335.40000000000003 g/mol | RDKit | |
| 335.4 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1C(=O)C(OC(OCC)C)C1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO5/c1-6-22-12(2)23-15-14(13-10-8-7-9-11-13)19(16(15)20)17(21)24-18(3,4)5/h7-12,14-15H,6H2,1-5H3/t12?,14-,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZTZICYNMYGUNU-JQXSQYPDSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-phenyl-1-azetidinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.07000000000001 Ų | RDKit |
| 65.07 Ų | RDKit | |
| 64.84 Ų | chempirical lib | |
| LogP | 3.272700000000002 | RDKit |
| 3.2727 | RDKit | |
| 3.3 | chempirical lib | |
| Molar Refractivity | 88.22400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 335.17327290000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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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.
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MW = 335.40 g/mol. Edit any field — others recompute live.
