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

C12H13NO4 — CID 14737272

IUPACmethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccccn1
InChIInChI=1S/C12H13NO4/c1-8(12(15)16-3)11(17-9(2)14)10-6-4-5-7-13-10/h4-7,11H,1H2,2-3H3
InChIKeyMAGNANJTNPBBMV-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.41
Rot. Bonds4

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

methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate (PubChem CID 14737272) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate
PubChem CID14737272
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Namemethyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1ccccn1
InChIInChI=1S/C12H13NO4/c1-8(12(15)16-3)11(17-9(2)14)10-6-4-5-7-13-10/h4-7,11H,1H2,2-3H3
InChIKeyMAGNANJTNPBBMV-UHFFFAOYSA-N
XLogP1.41
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.41
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 methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate (CID 14737272) is methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1ccccn1.
What is the InChIKey of methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
The InChIKey is MAGNANJTNPBBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-8(12(15)16-3)11(17-9(2)14)10-6-4-5-7-13-10/h4-7,11H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate?
methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate has a molecular weight of 235.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy(pyridin-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 14737272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).