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

C13H12BrFN2O4 — CID 103790397

IUPAC2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H12BrFN2O4/c14-8-5-7(1-2-9(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)
InChIKeyNTGMFVBWAGKJME-UHFFFAOYSA-N
MW359.15 g/mol
LogP1.00
Rot. Bonds3

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

2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 103790397) has the molecular formula C13H12BrFN2O4 and a molecular weight of 359.15 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID103790397
Molecular FormulaC13H12BrFN2O4
Molecular Weight359.15 g/mol
Exact Mass358.00
IUPAC Name2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
SMILESO=C(O)CC1C(=O)NCCN1C(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H12BrFN2O4/c14-8-5-7(1-2-9(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)
InChIKeyNTGMFVBWAGKJME-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.15
LogP ≤ 51.00
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-(4-chloro-3-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid
CID 106703194
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-(2,5-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-phenoxyethyl 2-[1-(3-bromo-4-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17073808
2-phenoxyethyl 2-[1-[3-bromo-4-(2-methoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17356407
3-methylbutyl 2-[1-(3-bromo-4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079728
propan-2-yl 2-[1-[3-bromo-4-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 54793418
4-(3-bromo-4-fluorobenzoyl)piperazin-2-one
CID 103706381

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid (CID 103790397) is 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid is O=C(O)CC1C(=O)NCCN1C(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is NTGMFVBWAGKJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O4/c14-8-5-7(1-2-9(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-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 359.15 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-fluorobenzoyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 103790397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).