1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid

C13H15BrN2O3 — CID 84607582

IUPAC1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
SMILESCc1ccc(N2CC(=O)N(C)CC2C(=O)O)cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8-3-4-9(5-10(8)14)16-7-12(17)15(2)6-11(16)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyBZHXSFHPPMLNBW-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.49
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid

1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid (PubChem CID 84607582) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
PubChem CID84607582
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
SMILESCc1ccc(N2CC(=O)N(C)CC2C(=O)O)cc1Br
InChIInChI=1S/C13H15BrN2O3/c1-8-3-4-9(5-10(8)14)16-7-12(17)15(2)6-11(16)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyBZHXSFHPPMLNBW-UHFFFAOYSA-N
XLogP1.49
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-methylphenyl)-5-oxothiomorpholine-3-carboxylic acid
CID 84608760
1-(3-bromo-4-methylphenyl)-2-oxoazetidine-3-carboxylic acid
CID 82489526
2-[3-(3-bromo-4-methylphenyl)-1-methyl-2-oxoimidazolidin-4-yl]acetic acid
CID 84607617
methyl 1-(3-bromo-4-methylphenyl)azetidine-2-carboxylate
CID 112581474
1-(3-bromo-4-methylphenyl)-3-methylimidazolidin-2-one
CID 117026496
4-(3-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 84608009
4-(azepane-1-carbonyl)-1-(3-bromo-4-methylphenyl)pyrrolidin-2-one
CID 113188098
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107275319
1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
CID 84607580
2-[1-(3-bromo-4-methylphenyl)-4,5-dimethyl-3-oxopiperazin-2-yl]acetonitrile
CID 84610682
2-[1-(3-bromo-4-methylphenyl)-5-methyl-3-oxopiperazin-2-yl]acetonitrile
CID 84604826
2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid
CID 84607962

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid (CID 84607582) is 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid is Cc1ccc(N2CC(=O)N(C)CC2C(=O)O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid?
The InChIKey is BZHXSFHPPMLNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-3-4-9(5-10(8)14)16-7-12(17)15(2)6-11(16)13(18)19/h3-5,11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid?
1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 84607582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).