ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate

C13H15NO4 — CID 15812393

IUPACethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccccn1
InChIInChI=1S/C13H15NO4/c1-4-17-13(16)9(2)12(18-10(3)15)11-7-5-6-8-14-11/h5-8,12H,2,4H2,1,3H3
InChIKeyUOTJTDBLMWKPRL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.81
Rot. Bonds5

About ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate

ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate (PubChem CID 15812393) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate
PubChem CID15812393
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C(OC(C)=O)c1ccccn1
InChIInChI=1S/C13H15NO4/c1-4-17-13(16)9(2)12(18-10(3)15)11-7-5-6-8-14-11/h5-8,12H,2,4H2,1,3H3
InChIKeyUOTJTDBLMWKPRL-UHFFFAOYSA-N
XLogP1.81
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate (CID 15812393) is ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate is C=C(C(=O)OCC)C(OC(C)=O)c1ccccn1.
What is the InChIKey of ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
The InChIKey is UOTJTDBLMWKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-4-17-13(16)9(2)12(18-10(3)15)11-7-5-6-8-14-11/h5-8,12H,2,4H2,1,3H3.
What are the key properties of ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 15812393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).