2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid

C13H15FN2O3 — CID 22037156

IUPAC2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid
SMILESCc1cc(F)ccc1C1NC(CC(=O)O)CNC1=O
InChIInChI=1S/C13H15FN2O3/c1-7-4-8(14)2-3-10(7)12-13(19)15-6-9(16-12)5-11(17)18/h2-4,9,12,16H,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyLKSQFSQYHMEBOE-UHFFFAOYSA-N
MW266.27 g/mol
LogP0.74
Rot. Bonds3

About 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid

2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid (PubChem CID 22037156) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid
PubChem CID22037156
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid
SMILESCc1cc(F)ccc1C1NC(CC(=O)O)CNC1=O
InChIInChI=1S/C13H15FN2O3/c1-7-4-8(14)2-3-10(7)12-13(19)15-6-9(16-12)5-11(17)18/h2-4,9,12,16H,5-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyLKSQFSQYHMEBOE-UHFFFAOYSA-N
XLogP0.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid (CID 22037156) is 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid is Cc1cc(F)ccc1C1NC(CC(=O)O)CNC1=O.
What is the InChIKey of 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid?
The InChIKey is LKSQFSQYHMEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-7-4-8(14)2-3-10(7)12-13(19)15-6-9(16-12)5-11(17)18/h2-4,9,12,16H,5-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid?
2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid has a molecular weight of 266.27 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluoro-2-methylphenyl)-5-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 22037156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).