ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate

C11H15NO3 — CID 107262087

IUPACethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C#CC
InChIInChI=1S/C11H15NO3/c1-4-7-10(13)12(8-5-2)9-11(14)15-6-3/h5H,2,6,8-9H2,1,3H3
InChIKeyTYCBBFKGSIPSQQ-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.59
Rot. Bonds5

About ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate

ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate (PubChem CID 107262087) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate
PubChem CID107262087
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)C#CC
InChIInChI=1S/C11H15NO3/c1-4-7-10(13)12(8-5-2)9-11(14)15-6-3/h5H,2,6,8-9H2,1,3H3
InChIKeyTYCBBFKGSIPSQQ-UHFFFAOYSA-N
XLogP0.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-hydroxyethyl)-N-prop-2-enylbut-2-ynamide
CID 107989651
ethyl 2-[3-methylsulfonylpropanoyl(prop-2-enyl)amino]acetate
CID 78978338
ethyl 2-[(2-cycloheptylacetyl)-prop-2-enylamino]acetate
CID 115681468
ethyl 2-[2-cyclopropylpropanoyl(prop-2-enyl)amino]acetate
CID 79506559
ethyl 2-[4-methoxypentanoyl(prop-2-enyl)amino]acetate
CID 113374924
ethyl 2-[3-cyclopentylpropanoyl(prop-2-enyl)amino]acetate
CID 78978796
ethyl 2-[cyclopentylcarbamoyl(prop-2-enyl)amino]acetate
CID 113331353
ethyl 2-[bis(prop-2-enyl)carbamothioylsulfanyl]acetate
CID 50941724
ethyl 2-[(4,5-dibromothiophene-2-carbonyl)-prop-2-enylamino]acetate
CID 78978746
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate (CID 107262087) is ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate is C=CCN(CC(=O)OCC)C(=O)C#CC.
What is the InChIKey of ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate?
The InChIKey is TYCBBFKGSIPSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-4-7-10(13)12(8-5-2)9-11(14)15-6-3/h5H,2,6,8-9H2,1,3H3.
What are the key properties of ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate?
ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate has a molecular weight of 209.24 g/mol, XLogP of 0.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[but-2-ynoyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 107262087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).