methyl (E)-2-acetamido-4-methoxybut-3-enoate

C8H13NO4 — CID 14408248

IUPACmethyl (E)-2-acetamido-4-methoxybut-3-enoate
SMILESCO/C=C/C(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-6(10)9-7(4-5-12-2)8(11)13-3/h4-5,7H,1-3H3,(H,9,10)/b5-4+
InChIKeyWUQCVMQJBZRKRY-SNAWJCMRSA-N
MW187.19 g/mol
LogP-0.18
Rot. Bonds4

About methyl (E)-2-acetamido-4-methoxybut-3-enoate

methyl (E)-2-acetamido-4-methoxybut-3-enoate (PubChem CID 14408248) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl (E)-2-acetamido-4-methoxybut-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-acetamido-4-methoxybut-3-enoate
PubChem CID14408248
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl (E)-2-acetamido-4-methoxybut-3-enoate
SMILESCO/C=C/C(NC(C)=O)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-6(10)9-7(4-5-12-2)8(11)13-3/h4-5,7H,1-3H3,(H,9,10)/b5-4+
InChIKeyWUQCVMQJBZRKRY-SNAWJCMRSA-N
XLogP-0.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze methyl (E)-2-acetamido-4-methoxybut-3-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)-2-acetamido-4-methoxybut-3-enoate?
The IUPAC name of methyl (E)-2-acetamido-4-methoxybut-3-enoate (CID 14408248) is methyl (E)-2-acetamido-4-methoxybut-3-enoate.
What is the SMILES notation for methyl (E)-2-acetamido-4-methoxybut-3-enoate?
The canonical SMILES for methyl (E)-2-acetamido-4-methoxybut-3-enoate is CO/C=C/C(NC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E)-2-acetamido-4-methoxybut-3-enoate?
The InChIKey is WUQCVMQJBZRKRY-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H13NO4/c1-6(10)9-7(4-5-12-2)8(11)13-3/h4-5,7H,1-3H3,(H,9,10)/b5-4+.
What are the key properties of methyl (E)-2-acetamido-4-methoxybut-3-enoate?
methyl (E)-2-acetamido-4-methoxybut-3-enoate has a molecular weight of 187.19 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-acetamido-4-methoxybut-3-enoate is sourced from PubChem (CID 14408248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).