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

C20H16BrF2NO3 — CID 164682697

IUPACmethyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(Br)cc2F)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H16BrF2NO3/c1-24-17(13-4-7-15(22)8-5-13)20(18(24)25,19(26)27-2)10-9-12-3-6-14(21)11-16(12)23/h3-11,17H,1-2H3/b10-9+/t17-,20+/m1/s1
InChIKeyOAZXZMBMJZBKFX-ODBONLNUSA-N
MW436.25 g/mol
LogP4.11
Rot. Bonds4

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

methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 164682697) has the molecular formula C20H16BrF2NO3 and a molecular weight of 436.25 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
PubChem CID164682697
Molecular FormulaC20H16BrF2NO3
Molecular Weight436.25 g/mol
Exact Mass435.03
IUPAC Namemethyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(Br)cc2F)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H16BrF2NO3/c1-24-17(13-4-7-15(22)8-5-13)20(18(24)25,19(26)27-2)10-9-12-3-6-14(21)11-16(12)23/h3-11,17H,1-2H3/b10-9+/t17-,20+/m1/s1
InChIKeyOAZXZMBMJZBKFX-ODBONLNUSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (CID 164682697) is methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccc(Br)cc2F)C(=O)N(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The InChIKey is OAZXZMBMJZBKFX-ODBONLNUSA-N. The full InChI is InChI=1S/C20H16BrF2NO3/c1-24-17(13-4-7-15(22)8-5-13)20(18(24)25,19(26)27-2)10-9-12-3-6-14(21)11-16(12)23/h3-11,17H,1-2H3/b10-9+/t17-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-3-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate has a molecular weight of 436.25 g/mol, XLogP of 4.11, 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-(4-bromo-2-fluorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 164682697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).