ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate

C12H21NO3 — CID 21027165

IUPACethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC/C=C/C(C)C
InChIInChI=1S/C12H21NO3/c1-4-16-12(15)8-7-11(14)13-9-5-6-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,13,14)/b6-5+
InChIKeyIWQZIXYJSIOTCF-AATRIKPKSA-N
MW227.30 g/mol
LogP1.66
Rot. Bonds7

About ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate

ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate (PubChem CID 21027165) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate
PubChem CID21027165
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NC/C=C/C(C)C
InChIInChI=1S/C12H21NO3/c1-4-16-12(15)8-7-11(14)13-9-5-6-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,13,14)/b6-5+
InChIKeyIWQZIXYJSIOTCF-AATRIKPKSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate 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 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate (CID 21027165) is ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)NC/C=C/C(C)C.
What is the InChIKey of ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate?
The InChIKey is IWQZIXYJSIOTCF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-16-12(15)8-7-11(14)13-9-5-6-10(2)3/h5-6,10H,4,7-9H2,1-3H3,(H,13,14)/b6-5+.
What are the key properties of ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate?
ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate has a molecular weight of 227.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-4-methylpent-2-enyl]amino]-4-oxobutanoate is sourced from PubChem (CID 21027165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).