2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid

C13H12FN3O3 — CID 79513830

IUPAC2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESN#Cc1c(F)cccc1N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H12FN3O3/c14-9-2-1-3-10(8(9)7-15)17-5-4-16-13(20)11(17)6-12(18)19/h1-3,11H,4-6H2,(H,16,20)(H,18,19)
InChIKeyJPRIOSQFPNCCJB-UHFFFAOYSA-N
MW277.25 g/mol
LogP0.48
Rot. Bonds3

About 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 79513830) has the molecular formula C13H12FN3O3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID79513830
Molecular FormulaC13H12FN3O3
Molecular Weight277.25 g/mol
Exact Mass277.09
IUPAC Name2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESN#Cc1c(F)cccc1N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H12FN3O3/c14-9-2-1-3-10(8(9)7-15)17-5-4-16-13(20)11(17)6-12(18)19/h1-3,11H,4-6H2,(H,16,20)(H,18,19)
InChIKeyJPRIOSQFPNCCJB-UHFFFAOYSA-N
XLogP0.48
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
2-[1-(6-cyano-2-pyridinyl)-3-oxopiperazin-2-yl]acetic acid
CID 64588952
2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 104835181
2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 81273949
2-[1-(5-fluoropyrimidin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 104605926
2-fluoro-6-[4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]piperazin-1-yl]benzonitrile
CID 37122747
2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 114890122
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
2-[1-(3-chloro-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 82872889
2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 106703194
2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790397
2-[1-[(3-fluoro-2-pyridinyl)sulfonyl]-3-oxopiperazin-2-yl]acetic acid
CID 103298814

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid (CID 79513830) is 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid is N#Cc1c(F)cccc1N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is JPRIOSQFPNCCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c14-9-2-1-3-10(8(9)7-15)17-5-4-16-13(20)11(17)6-12(18)19/h1-3,11H,4-6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 277.25 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 79513830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).