[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate

C13H14FNO3 — CID 71623105

IUPAC[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CCC2CF)cc1
InChIInChI=1S/C13H14FNO3/c1-9(16)18-12-5-2-10(3-6-12)15-11(8-14)4-7-13(15)17/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeyXGNFBEYQLPCCJW-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.08
Rot. Bonds3

About [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate

[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate (PubChem CID 71623105) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate
PubChem CID71623105
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)CCC2CF)cc1
InChIInChI=1S/C13H14FNO3/c1-9(16)18-12-5-2-10(3-6-12)15-11(8-14)4-7-13(15)17/h2-3,5-6,11H,4,7-8H2,1H3
InChIKeyXGNFBEYQLPCCJW-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate?
The IUPAC name of [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate (CID 71623105) is [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)CCC2CF)cc1.
What is the InChIKey of [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate?
The InChIKey is XGNFBEYQLPCCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-9(16)18-12-5-2-10(3-6-12)15-11(8-14)4-7-13(15)17/h2-3,5-6,11H,4,7-8H2,1H3.
What are the key properties of [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate?
[4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate has a molecular weight of 251.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(fluoromethyl)-5-oxopyrrolidin-1-yl]phenyl] acetate is sourced from PubChem (CID 71623105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).