(2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate

C13H12FNO5 — CID 12850103

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
SMILESO=C(CCc1ccc(O)c(F)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H12FNO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2
InChIKeyNOIUDGAOEXDVAN-UHFFFAOYSA-N
MW281.24 g/mol
LogP1.07
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate

(2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate (PubChem CID 12850103) has the molecular formula C13H12FNO5 and a molecular weight of 281.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
PubChem CID12850103
Molecular FormulaC13H12FNO5
Molecular Weight281.24 g/mol
Exact Mass281.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate
SMILESO=C(CCc1ccc(O)c(F)c1)ON1C(=O)CCC1=O
InChIInChI=1S/C13H12FNO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2
InChIKeyNOIUDGAOEXDVAN-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate (CID 12850103) is (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate is O=C(CCc1ccc(O)c(F)c1)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
The InChIKey is NOIUDGAOEXDVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO5/c14-9-7-8(1-3-10(9)16)2-6-13(19)20-15-11(17)4-5-12(15)18/h1,3,7,16H,2,4-6H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate has a molecular weight of 281.24 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-(3-fluoro-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 12850103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).