About [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate
[4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate (PubChem CID 10505317) has the molecular formula C28H25F2NO5
and a molecular weight of 493.51 g/mol. Its IUPAC name is [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate.
Molecular Properties
| Compound Name | [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate |
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| PubChem CID | 10505317 |
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| Molecular Formula | C28H25F2NO5 |
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| Molecular Weight | 493.51 g/mol |
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| Exact Mass | 493.17 |
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| IUPAC Name | [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate |
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| SMILES | CC(=O)Oc1ccc([C@@H]2[C@@H](CC[C@@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C28H25F2NO5/c1-17(32)35-24-13-5-20(6-14-24)27-25(28(34)31(27)23-11-9-22(30)10-12-23)15-16-26(36-18(2)33)19-3-7-21(29)8-4-19/h3-14,25-27H,15-16H2,1-2H3/t25-,26-,27-/m1/s1 |
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| InChIKey | DCEGDCNFJOXKQY-ZONZVBGPSA-N |
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| XLogP | 5.68 |
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| TPSA | 72.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.51 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate (CID 10505317) is [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate is CC(=O)Oc1ccc([C@@H]2[C@@H](CC[C@@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
The InChIKey is DCEGDCNFJOXKQY-ZONZVBGPSA-N. The full InChI is InChI=1S/C28H25F2NO5/c1-17(32)35-24-13-5-20(6-14-24)27-25(28(34)31(27)23-11-9-22(30)10-12-23)15-16-26(36-18(2)33)19-3-7-21(29)8-4-19/h3-14,25-27H,15-16H2,1-2H3/t25-,26-,27-/m1/s1.
What are the key properties of [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate?
[4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate has a molecular weight of 493.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S,3R)-3-[(3R)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenyl] acetate is sourced from PubChem (CID 10505317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).