methyl (E)-2-acetamido-3-phenylbut-2-enoate

C13H15NO3 — CID 6368564

IUPACmethyl (E)-2-acetamido-3-phenylbut-2-enoate
SMILESCOC(=O)/C(NC(C)=O)=C(/C)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-9(11-7-5-4-6-8-11)12(13(16)17-3)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b12-9+
InChIKeyCVTWPDJQJDSACY-FMIVXFBMSA-N
MW233.27 g/mol
LogP1.73
Rot. Bonds3

About methyl (E)-2-acetamido-3-phenylbut-2-enoate

methyl (E)-2-acetamido-3-phenylbut-2-enoate (PubChem CID 6368564) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl (E)-2-acetamido-3-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-3-phenylbut-2-enoate
PubChem CID6368564
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl (E)-2-acetamido-3-phenylbut-2-enoate
SMILESCOC(=O)/C(NC(C)=O)=C(/C)c1ccccc1
InChIInChI=1S/C13H15NO3/c1-9(11-7-5-4-6-8-11)12(13(16)17-3)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b12-9+
InChIKeyCVTWPDJQJDSACY-FMIVXFBMSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-acetamido-3-phenylbut-2-enoate?
The IUPAC name of methyl (E)-2-acetamido-3-phenylbut-2-enoate (CID 6368564) is methyl (E)-2-acetamido-3-phenylbut-2-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-3-phenylbut-2-enoate?
The canonical SMILES for methyl (E)-2-acetamido-3-phenylbut-2-enoate is COC(=O)/C(NC(C)=O)=C(/C)c1ccccc1.
What is the InChIKey of methyl (E)-2-acetamido-3-phenylbut-2-enoate?
The InChIKey is CVTWPDJQJDSACY-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(11-7-5-4-6-8-11)12(13(16)17-3)14-10(2)15/h4-8H,1-3H3,(H,14,15)/b12-9+.
What are the key properties of methyl (E)-2-acetamido-3-phenylbut-2-enoate?
methyl (E)-2-acetamido-3-phenylbut-2-enoate has a molecular weight of 233.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-3-phenylbut-2-enoate is sourced from PubChem (CID 6368564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).