3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid

C13H15BrN2O3 — CID 84607535

IUPAC3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid
SMILESO=C(O)CCC1C(=O)NCCN1c1ccccc1Br
InChIInChI=1S/C13H15BrN2O3/c14-9-3-1-2-4-10(9)16-8-7-15-13(19)11(16)5-6-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
InChIKeyNMDGFZILEABUFG-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.62
Rot. Bonds4

About 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid

3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid (PubChem CID 84607535) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid
PubChem CID84607535
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid
SMILESO=C(O)CCC1C(=O)NCCN1c1ccccc1Br
InChIInChI=1S/C13H15BrN2O3/c14-9-3-1-2-4-10(9)16-8-7-15-13(19)11(16)5-6-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18)
InChIKeyNMDGFZILEABUFG-UHFFFAOYSA-N
XLogP1.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
2-[1-(2-bromophenyl)-6-methyl-3-oxopiperazin-2-yl]acetic acid
CID 84607556
3-ethyl-4-(2-propanoylphenyl)piperazin-2-one
CID 112677437
2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 114890122
2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 79513830
2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 104835181
4-(2-bromophenyl)-7-methyl-3-(methylaminomethyl)-1,4-diazepan-2-one
CID 84607037
2-[1-(5-bromothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62032405
4-[2-(1-aminoethyl)phenyl]-3-ethylpiperazin-2-one
CID 63601313
2-amino-3-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 113332983
2-(3-oxo-1-quinazolin-2-ylpiperazin-2-yl)acetic acid
CID 114788579
4-[2-(1-aminopropyl)phenyl]-3-ethylpiperazin-2-one
CID 112678134

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid (CID 84607535) is 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid is O=C(O)CCC1C(=O)NCCN1c1ccccc1Br.
What is the InChIKey of 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid?
The InChIKey is NMDGFZILEABUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c14-9-3-1-2-4-10(9)16-8-7-15-13(19)11(16)5-6-12(17)18/h1-4,11H,5-8H2,(H,15,19)(H,17,18).
What are the key properties of 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid?
3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid has a molecular weight of 327.18 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid is sourced from PubChem (CID 84607535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).