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

C21H21NO3 — CID 164682585

IUPACmethyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccccc1C
InChIInChI=1S/C21H21NO3/c1-15-9-7-8-12-17(15)18-21(20(24)25-3,19(23)22(18)2)14-13-16-10-5-4-6-11-16/h4-14,18H,1-3H3/b14-13+/t18-,21+/m1/s1
InChIKeyDYAPSDTUNZBUEP-FXIHAIIISA-N
MW335.40 g/mol
LogP3.38
Rot. Bonds4

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

methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (PubChem CID 164682585) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
PubChem CID164682585
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccccc1C
InChIInChI=1S/C21H21NO3/c1-15-9-7-8-12-17(15)18-21(20(24)25-3,19(23)22(18)2)14-13-16-10-5-4-6-11-16/h4-14,18H,1-3H3/b14-13+/t18-,21+/m1/s1
InChIKeyDYAPSDTUNZBUEP-FXIHAIIISA-N
XLogP3.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate with MolForge

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Related Compounds

dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
dimethyl 2-(3-heptyl-2-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)propanedioate
CID 16759313
methyl 1-(1-methoxycarbonyl-2-oxocyclopentyl)-3-phenyl-1H-isoquinoline-2-carboxylate
CID 16759318
dimethyl 2-(3-cyclopropyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759321
methyl 3-heptyl-1-(1-methoxy-1,3-dioxobutan-2-yl)-1H-isoquinoline-2-carboxylate
CID 16759882
dimethyl 2-[2-methoxycarbonyl-3-[(E)-prop-1-enyl]-1H-isoquinolin-1-yl]propanedioate
CID 24867705
dimethyl 2-(3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759855
methyl 1-(1-methoxy-1,3-dioxobutan-2-yl)-3-methyl-1H-isoquinoline-2-carboxylate
CID 16759895
dimethyl 2-(2-methoxycarbonyl-3-prop-1-enyl-1H-isoquinolin-1-yl)propanedioate
CID 49858687
methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
CID 134916496
Methyl rel-(2R,3S)-1-benzyl-2-(4-fluorophenyl)-3-methyl-4-oxo-3-azetidinecarboxylate
CID 146167684

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate (CID 164682585) is methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1ccccc1C.
What is the InChIKey of methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
The InChIKey is DYAPSDTUNZBUEP-FXIHAIIISA-N. The full InChI is InChI=1S/C21H21NO3/c1-15-9-7-8-12-17(15)18-21(20(24)25-3,19(23)22(18)2)14-13-16-10-5-4-6-11-16/h4-14,18H,1-3H3/b14-13+/t18-,21+/m1/s1.
What are the key properties of methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate?
methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-1-methyl-2-(2-methylphenyl)-4-oxo-3-[(E)-2-phenylethenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).