methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate

C25H23NO5 — CID 164682721

IUPACmethyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccco2)C(=O)N(Cc2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H23NO5/c1-29-20-12-10-18(11-13-20)17-26-22(19-7-4-3-5-8-19)25(23(26)27,24(28)30-2)15-14-21-9-6-16-31-21/h3-16,22H,17H2,1-2H3/b15-14+/t22-,25+/m1/s1
InChIKeyXVIAJSXQZSONNO-XBKUESJASA-N
MW417.46 g/mol
LogP4.24
Rot. Bonds7

About methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate

methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate (PubChem CID 164682721) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate
PubChem CID164682721
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Namemethyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate
SMILESCOC(=O)[C@]1(/C=C/c2ccco2)C(=O)N(Cc2ccc(OC)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H23NO5/c1-29-20-12-10-18(11-13-20)17-26-22(19-7-4-3-5-8-19)25(23(26)27,24(28)30-2)15-14-21-9-6-16-31-21/h3-16,22H,17H2,1-2H3/b15-14+/t22-,25+/m1/s1
InChIKeyXVIAJSXQZSONNO-XBKUESJASA-N
XLogP4.24
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate (CID 164682721) is methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate is COC(=O)[C@]1(/C=C/c2ccco2)C(=O)N(Cc2ccc(OC)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate?
The InChIKey is XVIAJSXQZSONNO-XBKUESJASA-N. The full InChI is InChI=1S/C25H23NO5/c1-29-20-12-10-18(11-13-20)17-26-22(19-7-4-3-5-8-19)25(23(26)27,24(28)30-2)15-14-21-9-6-16-31-21/h3-16,22H,17H2,1-2H3/b15-14+/t22-,25+/m1/s1.
What are the key properties of methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate?
methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate has a molecular weight of 417.46 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-3-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methoxyphenyl)methyl]-2-oxo-4-phenylazetidine-3-carboxylate is sourced from PubChem (CID 164682721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).