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

C13H14BrN3O4 — CID 114890122

IUPAC2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESNC(=O)c1cc(Br)ccc1N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H14BrN3O4/c14-7-1-2-9(8(5-7)12(15)20)17-4-3-16-13(21)10(17)6-11(18)19/h1-2,5,10H,3-4,6H2,(H2,15,20)(H,16,21)(H,18,19)
InChIKeyFIYQDTAKZXZAPG-UHFFFAOYSA-N
MW356.18 g/mol
LogP0.33
Rot. Bonds4

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

2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid (PubChem CID 114890122) has the molecular formula C13H14BrN3O4 and a molecular weight of 356.18 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
PubChem CID114890122
Molecular FormulaC13H14BrN3O4
Molecular Weight356.18 g/mol
Exact Mass355.02
IUPAC Name2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid
SMILESNC(=O)c1cc(Br)ccc1N1CCNC(=O)C1CC(=O)O
InChIInChI=1S/C13H14BrN3O4/c14-7-1-2-9(8(5-7)12(15)20)17-4-3-16-13(21)10(17)6-11(18)19/h1-2,5,10H,3-4,6H2,(H2,15,20)(H,16,21)(H,18,19)
InChIKeyFIYQDTAKZXZAPG-UHFFFAOYSA-N
XLogP0.33
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 82019151
4-(2-acetyl-4-bromophenyl)-3-methylpiperazin-2-one
CID 82966818
2-[1-(2,5-dibromothiophene-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 103790399
2-amino-5-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 63604254
2-[1-(2-cyano-3-fluorophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 79513830
2-amino-3-(2-ethyl-3-oxopiperazin-1-yl)benzamide
CID 113332983
2-[1-(5-fluoropyrimidin-2-yl)-3-oxopiperazin-2-yl]acetic acid
CID 104605926
2-[1-(3-chloro-2-nitrophenyl)-3-oxopiperazin-2-yl]acetic acid
CID 104835181
3-[1-(2-bromophenyl)-3-oxopiperazin-2-yl]propanoic acid
CID 84607535
2-(3-oxo-1-quinazolin-2-ylpiperazin-2-yl)acetic acid
CID 114788579
5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 114891889
2-[1-(4-cyano-3-methylphenyl)-3-oxopiperazin-2-yl]acetic acid
CID 81273949

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid (CID 114890122) is 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid is NC(=O)c1cc(Br)ccc1N1CCNC(=O)C1CC(=O)O.
What is the InChIKey of 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid?
The InChIKey is FIYQDTAKZXZAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O4/c14-7-1-2-9(8(5-7)12(15)20)17-4-3-16-13(21)10(17)6-11(18)19/h1-2,5,10H,3-4,6H2,(H2,15,20)(H,16,21)(H,18,19).
What are the key properties of 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid?
2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid has a molecular weight of 356.18 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-carbamoylphenyl)-3-oxopiperazin-2-yl]acetic acid is sourced from PubChem (CID 114890122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).