methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate

C12H12FNO4 — CID 167525124

IUPACmethyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc(F)ccn1
InChIInChI=1S/C12H12FNO4/c1-7(12(16)17-3)11(18-8(2)15)10-6-9(13)4-5-14-10/h4-6,11H,1H2,2-3H3
InChIKeyZAKZQFWMORXYRH-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.55
Rot. Bonds4

About methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate

methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate (PubChem CID 167525124) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate
PubChem CID167525124
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Namemethyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate
SMILESC=C(C(=O)OC)C(OC(C)=O)c1cc(F)ccn1
InChIInChI=1S/C12H12FNO4/c1-7(12(16)17-3)11(18-8(2)15)10-6-9(13)4-5-14-10/h4-6,11H,1H2,2-3H3
InChIKeyZAKZQFWMORXYRH-UHFFFAOYSA-N
XLogP1.55
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.55
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-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate (CID 167525124) is methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate is C=C(C(=O)OC)C(OC(C)=O)c1cc(F)ccn1.
What is the InChIKey of methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate?
The InChIKey is ZAKZQFWMORXYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-7(12(16)17-3)11(18-8(2)15)10-6-9(13)4-5-14-10/h4-6,11H,1H2,2-3H3.
What are the key properties of methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate?
methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate has a molecular weight of 253.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(4-fluoro-2-pyridinyl)methyl]prop-2-enoate is sourced from PubChem (CID 167525124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).