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Molecule
Rel-(3R,4S)-3-(Acetyloxy)-4-Phenyl-2-Azetidinone
CAS: 133066-59-8 · C11H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 133066-59-8
- Molecular Formula
- C11H11NO3
- Molecular Mass
- 205.21 g/mol
Identifiers
CAS Registry Number
133066-59-8
SMILES
CC(=O)O[C@H]1C(O)=N[C@H]1c1ccccc1
InChI Key
YTBSMLRVFPHDOB-NLJMKPLXNA-N
InChI
InChI=1/C11H11NO3/c1-7(13)15-10-9(12-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,1H3,(H,12,14)/t9-,10+/s2
Names and Synonyms
- Rel-(3R,4S)-3-(Acetyloxy)-4-Phenyl-2-Azetidinone Synonym
- 2-Azetidinone, 3-(acetyloxy)-4-phenyl-, (3R,4S)-rel- Synonym
- 2-Azetidinone, 3-(acetyloxy)-4-phenyl-, cis-(±)- Synonym
- rel-(3R,4S)-3-(Acetyloxy)-4-phenyl-2-azetidinone Synonym
- 2-Azetidinone, 3-(acetyloxy)-4-phenyl-, cis- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.21 g/mol | CAS Common Chemistry |
| 205.21300000000002 g/mol | RDKit | |
| 205.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1C(=O)NC1C=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1/C11H11NO3/c1-7(13)15-10-9(12-11(10)14)8-5-3-2-4-6-8/h2-6,9-10H,1H3,(H,12,14)/t9-,10+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=YTBSMLRVFPHDOB-NLJMKPLXNA-N | CAS Common Chemistry |
| Name | rel-(3R,4S)-3-(Acetyloxy)-4-phenyl-2-azetidinone | 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 | 58.89 Ų | RDKit |
| LogP | 1.6295 | RDKit |
| Molar Refractivity | 54.800800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 205.073893212 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 = 205.21 g/mol. Edit any field — others recompute live.
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