ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate

C13H15FN2O3 — CID 86725434

IUPACethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)c1ncccc1F
InChIInChI=1S/C13H15FN2O3/c1-4-19-13(18)9(8-16(2)3)12(17)11-10(14)6-5-7-15-11/h5-8H,4H2,1-3H3
InChIKeyCOXOEHYLDRGDGE-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.41
Rot. Bonds5

About ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate

ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate (PubChem CID 86725434) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate
PubChem CID86725434
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Nameethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate
SMILESCCOC(=O)C(=CN(C)C)C(=O)c1ncccc1F
InChIInChI=1S/C13H15FN2O3/c1-4-19-13(18)9(8-16(2)3)12(17)11-10(14)6-5-7-15-11/h5-8H,4H2,1-3H3
InChIKeyCOXOEHYLDRGDGE-UHFFFAOYSA-N
XLogP1.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-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-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate?
The IUPAC name of ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate (CID 86725434) is ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate is CCOC(=O)C(=CN(C)C)C(=O)c1ncccc1F.
What is the InChIKey of ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate?
The InChIKey is COXOEHYLDRGDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-4-19-13(18)9(8-16(2)3)12(17)11-10(14)6-5-7-15-11/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate?
ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate has a molecular weight of 266.27 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(dimethylamino)-2-(3-fluoropyridine-2-carbonyl)prop-2-enoate is sourced from PubChem (CID 86725434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).