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

C21H18F3NO3 — CID 164682690

IUPACmethyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3/c1-25-17(15-9-6-10-16(13-15)21(22,23)24)20(18(25)26,19(27)28-2)12-11-14-7-4-3-5-8-14/h3-13,17H,1-2H3/b12-11+/t17-,20+/m1/s1
InChIKeyQBBCOBLJOJUQIY-KSAKHOBUSA-N
MW389.37 g/mol
LogP4.09
Rot. Bonds4

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

methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate (PubChem CID 164682690) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate
PubChem CID164682690
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Namemethyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO3/c1-25-17(15-9-6-10-16(13-15)21(22,23)24)20(18(25)26,19(27)28-2)12-11-14-7-4-3-5-8-14/h3-13,17H,1-2H3/b12-11+/t17-,20+/m1/s1
InChIKeyQBBCOBLJOJUQIY-KSAKHOBUSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 54.09
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 (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate (CID 164682690) is methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccccc2)C(=O)N(C)[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate?
The InChIKey is QBBCOBLJOJUQIY-KSAKHOBUSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-25-17(15-9-6-10-16(13-15)21(22,23)24)20(18(25)26,19(27)28-2)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 (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate?
methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-methyl-2-oxo-3-[(E)-2-phenylethenyl]-4-[3-(trifluoromethyl)phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 164682690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).