methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate

C20H17BrFNO3 — CID 164682582

IUPACmethyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccc(Br)cc1F
InChIInChI=1S/C20H17BrFNO3/c1-23-17(15-9-8-14(21)12-16(15)22)20(18(23)24,19(25)26-2)11-10-13-6-4-3-5-7-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyKGQYMAICJRJLKL-IPNAJESVSA-N
MW418.26 g/mol
LogP3.97
Rot. Bonds4

About methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate

methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (PubChem CID 164682582) has the molecular formula C20H17BrFNO3 and a molecular weight of 418.26 g/mol. Its IUPAC name is methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
PubChem CID164682582
Molecular FormulaC20H17BrFNO3
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Namemethyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccc(Br)cc1F
InChIInChI=1S/C20H17BrFNO3/c1-23-17(15-9-8-14(21)12-16(15)22)20(18(23)24,19(25)26-2)11-10-13-6-4-3-5-7-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyKGQYMAICJRJLKL-IPNAJESVSA-N
XLogP3.97
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl rel-(2R,3S)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxo-3-azetidinecarboxylate
CID 146167684
methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682578
methyl (2S,3S)-2-(2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682579
methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682688
methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate
CID 164682690
methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682692
methyl (2R,3S)-3-[(E)-2-(4-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682695
methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate
CID 164682696
methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682697
methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682700
methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-3-[(E)-2-(2-methylphenyl)ethenyl]-4-oxoazetidine-3-carboxylate
CID 164682701
methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682705

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (CID 164682582) is methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccc(Br)cc1F.
What is the InChIKey of methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The InChIKey is KGQYMAICJRJLKL-IPNAJESVSA-N. The full InChI is InChI=1S/C20H17BrFNO3/c1-23-17(15-9-8-14(21)12-16(15)22)20(18(23)24,19(25)26-2)11-10-13-6-4-3-5-7-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1.
What are the key properties of methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate has a molecular weight of 418.26 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).