Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate

C₂₂H₂₂FNO₃ — CID 164682692

About Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate

Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 164682692) has the molecular formula C₂₂H₂₂FNO₃ and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

• Compound Name: Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
• PubChem CID: 164682692
• Molecular Formula: C₂₂H₂₂FNO₃
• Molecular Weight: 367.42 g/mol
• Exact Mass: 367.16
• IUPAC Name: methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
• SMILES: COC(=O)[C@]1(/C=C/c2cc(C)cc(C)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C22H22FNO3/c1-14-11-15(2)13-16(12-14)9-10-22(21(26)27-4)19(24(3)20(22)25)17-5-7-18(23)8-6-17/h5-13,19H,1-4H3/b10-9+/t19-,22+/m1/s1
• InChIKey: DEWZVPQISMABPE-KSGYBLIWSA-N
• XLogP: 3.83
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.42
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?

The IUPAC name of Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (CID 164682692) is methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.

What is the SMILES notation for Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?

The canonical SMILES for Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2cc(C)cc(C)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1.

What is the InChIKey of Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?

The InChIKey is DEWZVPQISMABPE-KSGYBLIWSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-14-11-15(2)13-16(12-14)9-10-22(21(26)27-4)19(24(3)20(22)25)17-5-7-18(23)8-6-17/h5-13,19H,1-4H3/b10-9+/t19-,22+/m1/s1.

What are the key properties of Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?

Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 164682692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164682692 — identifiers, structure, computed properties (public domain)

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