About (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride
(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride (PubChem CID 173201275) has the molecular formula C26H27FN2O4
and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride.
Molecular Properties
| Compound Name | (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride |
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| PubChem CID | 173201275 |
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| Molecular Formula | C26H27FN2O4 |
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| Molecular Weight | 450.51 g/mol |
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| Exact Mass | 450.20 |
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| IUPAC Name | (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride |
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| SMILES | CC(C)C[C@@H](C(=O)F)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1 |
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| InChI | InChI=1S/C26H27FN2O4/c1-17(2)15-21(24(27)30)28-20(14-13-18-9-5-3-6-10-18)23(25(28)31)29-22(16-33-26(29)32)19-11-7-4-8-12-19/h3-14,17,20-23H,15-16H2,1-2H3/t20?,21-,22+,23?/m0/s1 |
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| InChIKey | KQOVJKMKCWFSAH-YGZJECHCSA-N |
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| XLogP | 4.38 |
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| TPSA | 66.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 450.51 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'} |
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Analyze (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
The IUPAC name of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride (CID 173201275) is (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride.
What is the SMILES notation for (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
The canonical SMILES for (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride is CC(C)C[C@@H](C(=O)F)N1C(=O)C(N2C(=O)OC[C@@H]2c2ccccc2)C1C=Cc1ccccc1.
What is the InChIKey of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
The InChIKey is KQOVJKMKCWFSAH-YGZJECHCSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-17(2)15-21(24(27)30)28-20(14-13-18-9-5-3-6-10-18)23(25(28)31)29-22(16-33-26(29)32)19-11-7-4-8-12-19/h3-14,17,20-23H,15-16H2,1-2H3/t20?,21-,22+,23?/m0/s1.
What are the key properties of (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride?
(2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride has a molecular weight of 450.51 g/mol, XLogP of 4.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-(2-phenylethenyl)azetidin-1-yl]pentanoyl fluoride is sourced from PubChem (CID 173201275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).