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

C20H17ClFNO3 — CID 164682691

IUPACmethyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(Cl)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H17ClFNO3/c1-23-17(14-5-9-16(22)10-6-14)20(18(23)24,19(25)26-2)12-11-13-3-7-15(21)8-4-13/h3-12,17H,1-2H3/b12-11+/t17-,20+/m1/s1
InChIKeyLQLYGNJIYDJPRE-KSAKHOBUSA-N
MW373.81 g/mol
LogP3.87
Rot. Bonds4

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

methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 164682691) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
PubChem CID164682691
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Namemethyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(Cl)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H17ClFNO3/c1-23-17(14-5-9-16(22)10-6-14)20(18(23)24,19(25)26-2)12-11-13-3-7-15(21)8-4-13/h3-12,17H,1-2H3/b12-11+/t17-,20+/m1/s1
InChIKeyLQLYGNJIYDJPRE-KSAKHOBUSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 53.87
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-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (CID 164682691) is methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccc(Cl)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The InChIKey is LQLYGNJIYDJPRE-KSAKHOBUSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-23-17(14-5-9-16(22)10-6-14)20(18(23)24,19(25)26-2)12-11-13-3-7-15(21)8-4-13/h3-12,17H,1-2H3/b12-11+/t17-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate has a molecular weight of 373.81 g/mol, XLogP of 3.87, 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-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 164682691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).