methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate

C22H22FNO3 — CID 164682692

IUPACmethyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2cc(C)cc(C)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO3/c1-14-11-15(2)13-16(12-14)9-10-22(21(26)27-4)19(24(3)20(22)25)17-5-7-18(23)8-6-17/h5-13,19H,1-4H3/b10-9+/t19-,22+/m1/s1
InChIKeyDEWZVPQISMABPE-KSGYBLIWSA-N
MW367.42 g/mol
LogP3.83
Rot. Bonds4

About methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate

methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 164682692) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
PubChem CID164682692
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Namemethyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2cc(C)cc(C)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FNO3/c1-14-11-15(2)13-16(12-14)9-10-22(21(26)27-4)19(24(3)20(22)25)17-5-7-18(23)8-6-17/h5-13,19H,1-4H3/b10-9+/t19-,22+/m1/s1
InChIKeyDEWZVPQISMABPE-KSGYBLIWSA-N
XLogP3.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.83
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-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate (CID 164682692) is methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2cc(C)cc(C)c2)C(=O)N(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
The InChIKey is DEWZVPQISMABPE-KSGYBLIWSA-N. The full InChI is InChI=1S/C22H22FNO3/c1-14-11-15(2)13-16(12-14)9-10-22(21(26)27-4)19(24(3)20(22)25)17-5-7-18(23)8-6-17/h5-13,19H,1-4H3/b10-9+/t19-,22+/m1/s1.
What are the key properties of methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 3.83, 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-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 164682692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).