ethyl 3-(diethylcarbamoyl)but-3-enoate

C11H19NO3 — CID 587754

IUPACethyl 3-(diethylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OCC)C(=O)N(CC)CC
InChIInChI=1S/C11H19NO3/c1-5-12(6-2)11(14)9(4)8-10(13)15-7-3/h4-8H2,1-3H3
InChIKeyVCEGTPQYBDCSQQ-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.36
Rot. Bonds6

About ethyl 3-(diethylcarbamoyl)but-3-enoate

ethyl 3-(diethylcarbamoyl)but-3-enoate (PubChem CID 587754) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is ethyl 3-(diethylcarbamoyl)but-3-enoate.

Molecular Properties

Compound Nameethyl 3-(diethylcarbamoyl)but-3-enoate
PubChem CID587754
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nameethyl 3-(diethylcarbamoyl)but-3-enoate
SMILESC=C(CC(=O)OCC)C(=O)N(CC)CC
InChIInChI=1S/C11H19NO3/c1-5-12(6-2)11(14)9(4)8-10(13)15-7-3/h4-8H2,1-3H3
InChIKeyVCEGTPQYBDCSQQ-UHFFFAOYSA-N
XLogP1.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(diethylcarbamoyl)but-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 ethyl 3-(diethylcarbamoyl)but-3-enoate?
The IUPAC name of ethyl 3-(diethylcarbamoyl)but-3-enoate (CID 587754) is ethyl 3-(diethylcarbamoyl)but-3-enoate.
What is the SMILES notation for ethyl 3-(diethylcarbamoyl)but-3-enoate?
The canonical SMILES for ethyl 3-(diethylcarbamoyl)but-3-enoate is C=C(CC(=O)OCC)C(=O)N(CC)CC.
What is the InChIKey of ethyl 3-(diethylcarbamoyl)but-3-enoate?
The InChIKey is VCEGTPQYBDCSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-5-12(6-2)11(14)9(4)8-10(13)15-7-3/h4-8H2,1-3H3.
What are the key properties of ethyl 3-(diethylcarbamoyl)but-3-enoate?
ethyl 3-(diethylcarbamoyl)but-3-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethylcarbamoyl)but-3-enoate is sourced from PubChem (CID 587754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).