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

C20H17BrFNO3 — CID 164682700

IUPACmethyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2cccc(Br)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H17BrFNO3/c1-23-17(14-6-8-16(22)9-7-14)20(18(23)24,19(25)26-2)11-10-13-4-3-5-15(21)12-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyJBFVIWQFAQYWSP-IPNAJESVSA-N
MW418.26 g/mol
LogP3.97
Rot. Bonds4

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

methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 164682700) has the molecular formula C20H17BrFNO3 and a molecular weight of 418.26 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
PubChem CID164682700
Molecular FormulaC20H17BrFNO3
Molecular Weight418.26 g/mol
Exact Mass417.04
IUPAC Namemethyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2cccc(Br)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H17BrFNO3/c1-23-17(14-6-8-16(22)9-7-14)20(18(23)24,19(25)26-2)11-10-13-4-3-5-15(21)12-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyJBFVIWQFAQYWSP-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'}

Analyze methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (CID 164682700) is methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2cccc(Br)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The InChIKey is JBFVIWQFAQYWSP-IPNAJESVSA-N. The full InChI is InChI=1S/C20H17BrFNO3/c1-23-17(14-6-8-16(22)9-7-14)20(18(23)24,19(25)26-2)11-10-13-4-3-5-15(21)12-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-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 (2R,3S)-3-[(E)-2-(3-bromophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 164682700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).