methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

C15H18BrNO5 — CID 2768179

IUPACmethyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO5/c1-3-22-15(20)9-13(18)17-12(8-14(19)21-2)10-4-6-11(16)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyLKAUBUDFXKNWSL-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.12
Rot. Bonds7

About methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate

methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (PubChem CID 2768179) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
PubChem CID2768179
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Namemethyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
SMILESCCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO5/c1-3-22-15(20)9-13(18)17-12(8-14(19)21-2)10-4-6-11(16)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyLKAUBUDFXKNWSL-UHFFFAOYSA-N
XLogP2.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate (CID 2768179) is methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is CCOC(=O)CC(=O)NC(CC(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
The InChIKey is LKAUBUDFXKNWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-3-22-15(20)9-13(18)17-12(8-14(19)21-2)10-4-6-11(16)7-5-10/h4-7,12H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate?
methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate has a molecular weight of 372.22 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate is sourced from PubChem (CID 2768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).