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

C23H24FNO3 — CID 164682706

IUPACmethyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(C(C)C)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO3/c1-15(2)17-7-5-16(6-8-17)13-14-23(22(27)28-4)20(25(3)21(23)26)18-9-11-19(24)12-10-18/h5-15,20H,1-4H3/b14-13+/t20-,23+/m1/s1
InChIKeyQZQOUPMWWJPIIC-QTAANCCMSA-N
MW381.45 g/mol
LogP4.34
Rot. Bonds5

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

methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate (PubChem CID 164682706) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate
PubChem CID164682706
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Namemethyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(C(C)C)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24FNO3/c1-15(2)17-7-5-16(6-8-17)13-14-23(22(27)28-4)20(25(3)21(23)26)18-9-11-19(24)12-10-18/h5-15,20H,1-4H3/b14-13+/t20-,23+/m1/s1
InChIKeyQZQOUPMWWJPIIC-QTAANCCMSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.34
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-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate (CID 164682706) is methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccc(C(C)C)cc2)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-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate?
The InChIKey is QZQOUPMWWJPIIC-QTAANCCMSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-15(2)17-7-5-16(6-8-17)13-14-23(22(27)28-4)20(25(3)21(23)26)18-9-11-19(24)12-10-18/h5-15,20H,1-4H3/b14-13+/t20-,23+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate?
methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 4.34, 5 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-(4-propan-2-ylphenyl)ethenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).