methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate

C11H19NO3 — CID 20700639

IUPACmethyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(C)=O)CCC(=O)OC
InChIInChI=1S/C11H19NO3/c1-4-7-12(8-5-10(2)13)9-6-11(14)15-3/h4H,1,5-9H2,2-3H3
InChIKeyCVLLBPLOJRBFCF-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.02
Rot. Bonds8

About methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate

methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate (PubChem CID 20700639) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate
PubChem CID20700639
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate
SMILESC=CCN(CCC(C)=O)CCC(=O)OC
InChIInChI=1S/C11H19NO3/c1-4-7-12(8-5-10(2)13)9-6-11(14)15-3/h4H,1,5-9H2,2-3H3
InChIKeyCVLLBPLOJRBFCF-UHFFFAOYSA-N
XLogP1.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate 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 3-[3-oxobutyl(prop-2-enyl)amino]propanoate?
The IUPAC name of methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate (CID 20700639) is methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate.
What is the SMILES notation for methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate?
The canonical SMILES for methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate is C=CCN(CCC(C)=O)CCC(=O)OC.
What is the InChIKey of methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate?
The InChIKey is CVLLBPLOJRBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-7-12(8-5-10(2)13)9-6-11(14)15-3/h4H,1,5-9H2,2-3H3.
What are the key properties of methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate?
methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate has a molecular weight of 213.28 g/mol, XLogP of 1.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-oxobutyl(prop-2-enyl)amino]propanoate is sourced from PubChem (CID 20700639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).