2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

C13H11F2NO4 — CID 110458255

IUPAC2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C13H11F2NO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(17)16(13(8)20)6-12(18)19/h2-3,5,8H,1,4,6H2,(H,18,19)
InChIKeySVIJSRYHFBMLAJ-UHFFFAOYSA-N
MW283.23 g/mol
LogP0.97
Rot. Bonds4

About 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 110458255) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID110458255
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Name2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CC(Cc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C13H11F2NO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(17)16(13(8)20)6-12(18)19/h2-3,5,8H,1,4,6H2,(H,18,19)
InChIKeySVIJSRYHFBMLAJ-UHFFFAOYSA-N
XLogP0.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(3-chloro-4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458270
2-[3-[(2-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458246
2-[3-[(4-tert-butylphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458273
3-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 71861614
(3R)-3-[(4-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)pyrrolidine-2,5-dione
CID 96529480
3-[(3R)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]propanamide
CID 98177833
2-[(3S)-3-[(4-fluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 125130792
3-benzyl-1-ethylpyrrolidine-2,5-dione
CID 3063281
ethyl 2-[3-[(3-chloro-4-methoxyphenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetate
CID 110458230
1-[(3,5-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 45032320
(3R)-1-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2,5-dione
CID 98202152
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458306

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 110458255) is 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is O=C(O)CN1C(=O)CC(Cc2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is SVIJSRYHFBMLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c14-9-2-7(3-10(15)5-9)1-8-4-11(17)16(13(8)20)6-12(18)19/h2-3,5,8H,1,4,6H2,(H,18,19).
What are the key properties of 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 283.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-difluorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 110458255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).