methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate

C21H17F4NO3 — CID 164682696

IUPACmethyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H17F4NO3/c1-26-17(14-6-8-16(22)9-7-14)20(18(26)27,19(28)29-2)11-10-13-4-3-5-15(12-13)21(23,24)25/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyMHRAKBQAAYOXIJ-IPNAJESVSA-N
MW407.36 g/mol
LogP4.23
Rot. Bonds4

About methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate

methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate (PubChem CID 164682696) has the molecular formula C21H17F4NO3 and a molecular weight of 407.36 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate
PubChem CID164682696
Molecular FormulaC21H17F4NO3
Molecular Weight407.36 g/mol
Exact Mass407.11
IUPAC Namemethyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H17F4NO3/c1-26-17(14-6-8-16(22)9-7-14)20(18(26)27,19(28)29-2)11-10-13-4-3-5-15(12-13)21(23,24)25/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyMHRAKBQAAYOXIJ-IPNAJESVSA-N
XLogP4.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 54.23
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)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate (CID 164682696) is methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2cccc(C(F)(F)F)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate?
The InChIKey is MHRAKBQAAYOXIJ-IPNAJESVSA-N. The full InChI is InChI=1S/C21H17F4NO3/c1-26-17(14-6-8-16(22)9-7-14)20(18(26)27,19(28)29-2)11-10-13-4-3-5-15(12-13)21(23,24)25/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate?
methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate has a molecular weight of 407.36 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).