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

C20H17F2NO3 — CID 164682705

IUPACmethyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(F)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H17F2NO3/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
InChIKeyNAHQFPHVCUEORZ-KSAKHOBUSA-N
MW357.36 g/mol
LogP3.35
Rot. Bonds4

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

methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate (PubChem CID 164682705) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate
PubChem CID164682705
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccc(F)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C20H17F2NO3/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
InChIKeyNAHQFPHVCUEORZ-KSAKHOBUSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.35
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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Related Compounds

Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
methyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidine-3-carboxylate
CID 11739348
methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
CID 134916496
3-O'-ethyl 3-O-methyl (2R,3S,4Z)-4-(cyclohexen-1-ylmethylidene)-2-(4-fluorophenyl)-1-methylpyrrolidine-3,3-dicarboxylate
CID 135003603
Methyl rel-(2R,3S)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxo-3-azetidinecarboxylate
CID 146167684
methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682577
methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682578
methyl (2S,3S)-2-(2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682579
methyl (2S,3S)-2-(4-bromo-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682582
methyl (2S,3S)-2-(4-chloro-2-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682589
methyl (2R,3S)-2-(4-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
CID 164682688
methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate
CID 164682690

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate (CID 164682705) is methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccc(F)cc2)C(=O)N(C)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate?
The InChIKey is NAHQFPHVCUEORZ-KSAKHOBUSA-N. The full InChI is InChI=1S/C20H17F2NO3/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)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate?
methyl (2R,3S)-2-(4-fluorophenyl)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 3.35, 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)-3-[(E)-2-(4-fluorophenyl)ethenyl]-1-methyl-4-oxoazetidine-3-carboxylate is sourced from PubChem (CID 164682705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).