ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate

C11H17F2NO4 — CID 112743132

IUPACethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate
SMILESC=CCN(CCOC)C(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C11H17F2NO4/c1-4-6-14(7-8-17-3)9(15)11(12,13)10(16)18-5-2/h4H,1,5-8H2,2-3H3
InChIKeyQVCYJPXVNVYYBY-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.85
Rot. Bonds8

About ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate

ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate (PubChem CID 112743132) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate
PubChem CID112743132
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Nameethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate
SMILESC=CCN(CCOC)C(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C11H17F2NO4/c1-4-6-14(7-8-17-3)9(15)11(12,13)10(16)18-5-2/h4H,1,5-8H2,2-3H3
InChIKeyQVCYJPXVNVYYBY-UHFFFAOYSA-N
XLogP0.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate 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 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate (CID 112743132) is ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate is C=CCN(CCOC)C(=O)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate?
The InChIKey is QVCYJPXVNVYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-4-6-14(7-8-17-3)9(15)11(12,13)10(16)18-5-2/h4H,1,5-8H2,2-3H3.
What are the key properties of ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate?
ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate has a molecular weight of 265.26 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[2-methoxyethyl(prop-2-enyl)amino]-3-oxopropanoate is sourced from PubChem (CID 112743132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).