methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate

C20H17ClFNO3 — CID 164682577

IUPACmethyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H17ClFNO3/c1-23-17(14-8-9-15(21)16(22)12-14)20(18(23)24,19(25)26-2)11-10-13-6-4-3-5-7-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyUSLIHVQBIADHHD-IPNAJESVSA-N
MW373.81 g/mol
LogP3.87
Rot. Bonds4

About methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate

methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (PubChem CID 164682577) has the molecular formula C20H17ClFNO3 and a molecular weight of 373.81 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
PubChem CID164682577
Molecular FormulaC20H17ClFNO3
Molecular Weight373.81 g/mol
Exact Mass373.09
IUPAC Namemethyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H17ClFNO3/c1-23-17(14-8-9-15(21)16(22)12-14)20(18(23)24,19(25)26-2)11-10-13-6-4-3-5-7-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1
InChIKeyUSLIHVQBIADHHD-IPNAJESVSA-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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Related Compounds

Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-4-methyl-2-oxo-3-phenylpyrrole-3-carboxylate
CID 76312354
Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-(2-fluorophenyl)-4-methyl-2-oxopyrrole-3-carboxylate
CID 76315890
Methyl 1-[2-(3,5-dichlorophenyl)propan-2-yl]-3-(2-fluorophenyl)-4-methylidene-2-oxopyrrolidine-3-carboxylate
CID 76334047
methyl (2R)-2-[(S)-acetamido-(4-chloro-2-fluorophenyl)methyl]tridecanoate
CID 139125550
Methyl rel-(2R,3S)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxo-3-azetidinecarboxylate
CID 146167684
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-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
methyl (2R,3S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682691
methyl (2R,3S)-3-[(E)-2-(3,5-dimethylphenyl)ethenyl]-2-(4-fluorophenyl)-1-methyl-4-oxoazetidine-3-carboxylate
CID 164682692

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (CID 164682577) is methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The InChIKey is USLIHVQBIADHHD-IPNAJESVSA-N. The full InChI is InChI=1S/C20H17ClFNO3/c1-23-17(14-8-9-15(21)16(22)12-14)20(18(23)24,19(25)26-2)11-10-13-6-4-3-5-7-13/h3-12,17H,1-2H3/b11-10+/t17-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
methyl (2R,3S)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-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)-2-(4-chloro-3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).