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Molecule
Azetidon
CAS: 76855-69-1 · C13H25NO4Si
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 76855-69-1
- Molecular Formula
- C13H25NO4Si
- Molecular Mass
- 287.43 g/mol
Identifiers
CAS Registry Number
76855-69-1
SMILES
CC(=O)O[C@H]1N=C(O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChI Key
GWHDKFODLYVMQG-UBHAPETDSA-N
InChI
InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10+,12-/m1/s1
Names and Synonyms
- Azetidon Synonym
- 2-Azetidinone, 4-(acetyloxy)-3-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-, (3R,4R)- Synonym
- 2-Azetidinone, 4-(acetyloxy)-3-[1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-, [3R-[3α(R*),4β]]- Synonym
- (3R,4R)-4-(Acetyloxy)-3-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-2-azetidinone Synonym
- (1′R,3R,4R)-4-acetoxy-3-(1′-tert-butyldimethylsilyloxyethyl)-2-azetidinone Synonym
- (3R,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]azetidinone Synonym
- Azetidon Synonym
- (3R,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsiloxy)ethyl]azetidin-2-one Synonym
- (3R,4R)-4-Acetoxy-3-[(R)-1-(tert-butyldimethylsilyloxy)ethyl]-2-azetidinone Synonym
- (2R,3R)-3-((R)-1-(tert-Butyldimethylsiloxy)ethyl)-4-oxoazetidin-2-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.43 g/mol | CAS Common Chemistry |
| 287.432 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1NC(=O)C1C(O[Si](C)(C)C(C)(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H25NO4Si/c1-8(18-19(6,7)13(3,4)5)10-11(16)14-12(10)17-9(2)15/h8,10,12H,1-7H3,(H,14,16)/t8-,10+,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GWHDKFODLYVMQG-UBHAPETDSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | Azetidon | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 68.12 Ų | RDKit |
| LogP | 2.872200000000001 | RDKit |
| 2.8722 | RDKit | |
| Molar Refractivity | 76.85180000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 287.15528481 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 287.43 g/mol. Edit any field — others recompute live.
