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

C20H18FNO3 — CID 164682578

IUPACmethyl (2R,3S)-2-(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]1c1cccc(F)c1
InChIInChI=1S/C20H18FNO3/c1-22-17(15-9-6-10-16(21)13-15)20(18(22)23,19(24)25-2)12-11-14-7-4-3-5-8-14/h3-13,17H,1-2H3/b12-11+/t17-,20+/m1/s1
InChIKeyVYODTTWXUYURMF-KSAKHOBUSA-N
MW339.37 g/mol
LogP3.21
Rot. Bonds4

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

methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (PubChem CID 164682578) has the molecular formula C20H18FNO3 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
PubChem CID164682578
Molecular FormulaC20H18FNO3
Molecular Weight339.37 g/mol
Exact Mass339.13
IUPAC Namemethyl (2R,3S)-2-(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]1c1cccc(F)c1
InChIInChI=1S/C20H18FNO3/c1-22-17(15-9-6-10-16(21)13-15)20(18(22)23,19(24)25-2)12-11-14-7-4-3-5-8-14/h3-13,17H,1-2H3/b12-11+/t17-,20+/m1/s1
InChIKeyVYODTTWXUYURMF-KSAKHOBUSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.21
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-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (CID 164682578) is methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-(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]1c1cccc(F)c1.
What is the InChIKey of methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The InChIKey is VYODTTWXUYURMF-KSAKHOBUSA-N. The full InChI is InChI=1S/C20H18FNO3/c1-22-17(15-9-6-10-16(21)13-15)20(18(22)23,19(24)25-2)12-11-14-7-4-3-5-8-14/h3-13,17H,1-2H3/b12-11+/t17-,20+/m1/s1.
What are the key properties of methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
methyl (2R,3S)-2-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate has a molecular weight of 339.37 g/mol, XLogP of 3.21, 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-(3-fluorophenyl)-1-methyl-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).