2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid

C13H12ClFN2O4 — CID 106703194

IUPAC2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H12ClFN2O4/c14-8-2-1-7(5-9(8)15)13(21)17-4-3-16-12(20)10(17)6-11(18)19/h1-2,5,10H,3-4,6H2,(H,16,20)(H,18,19)
InChIKeyCHFNDMRGJZHGOF-UHFFFAOYSA-N
MW314.70 g/mol
LogP0.89
Rot. Bonds3

About 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid

2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 106703194) has the molecular formula C13H12ClFN2O4 and a molecular weight of 314.70 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID106703194
Molecular FormulaC13H12ClFN2O4
Molecular Weight314.70 g/mol
Exact Mass314.05
IUPAC Name2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C13H12ClFN2O4/c14-8-2-1-7(5-9(8)15)13(21)17-4-3-16-12(20)10(17)6-11(18)19/h1-2,5,10H,3-4,6H2,(H,16,20)(H,18,19)
InChIKeyCHFNDMRGJZHGOF-UHFFFAOYSA-N
XLogP0.89
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-chloro-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 82872889
2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790397
2-[1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62033494
2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032410
2-[1-(furan-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034409
2-[1-(2-hydroxy-5-methylbenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034046
2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790399
2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032405
2-[(2R)-1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(2-hydroxyethyl)acetamide
CID 95719798
methyl 2-[(2R)-1-(3,5-dichlorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 2431498
2-[1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 115596375

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid (CID 106703194) is 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1C(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is CHFNDMRGJZHGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O4/c14-8-2-1-7(5-9(8)15)13(21)17-4-3-16-12(20)10(17)6-11(18)19/h1-2,5,10H,3-4,6H2,(H,16,20)(H,18,19).
What are the key properties of 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 314.70 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 106703194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).