methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate

C9H9BrN2O4 — CID 10732146

IUPACmethyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate
SMILESCOC(=O)/C(=C\Br)NC(=O)c1coc(C)n1
InChIInChI=1S/C9H9BrN2O4/c1-5-11-7(4-16-5)8(13)12-6(3-10)9(14)15-2/h3-4H,1-2H3,(H,12,13)/b6-3+
InChIKeyRSAOWGRPIMZZJM-ZZXKWVIFSA-N
MW289.09 g/mol
LogP1.12
Rot. Bonds3

About methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate

methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate (PubChem CID 10732146) has the molecular formula C9H9BrN2O4 and a molecular weight of 289.09 g/mol. Its IUPAC name is methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate
PubChem CID10732146
Molecular FormulaC9H9BrN2O4
Molecular Weight289.09 g/mol
Exact Mass287.97
IUPAC Namemethyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate
SMILESCOC(=O)/C(=C\Br)NC(=O)c1coc(C)n1
InChIInChI=1S/C9H9BrN2O4/c1-5-11-7(4-16-5)8(13)12-6(3-10)9(14)15-2/h3-4H,1-2H3,(H,12,13)/b6-3+
InChIKeyRSAOWGRPIMZZJM-ZZXKWVIFSA-N
XLogP1.12
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.09
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate 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 (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate?
The IUPAC name of methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate (CID 10732146) is methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate?
The canonical SMILES for methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate is COC(=O)/C(=C\Br)NC(=O)c1coc(C)n1.
What is the InChIKey of methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate?
The InChIKey is RSAOWGRPIMZZJM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H9BrN2O4/c1-5-11-7(4-16-5)8(13)12-6(3-10)9(14)15-2/h3-4H,1-2H3,(H,12,13)/b6-3+.
What are the key properties of methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate?
methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate has a molecular weight of 289.09 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-bromo-2-[(2-methyl-1,3-oxazole-4-carbonyl)amino]prop-2-enoate is sourced from PubChem (CID 10732146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).