1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid

C13H15BrN2O3 — CID 84607580

IUPAC1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
SMILESCc1cc(Br)ccc1N1C(=O)CN(C)CC1C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-8-5-9(14)3-4-10(8)16-11(13(18)19)6-15(2)7-12(16)17/h3-5,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyVQCHKBQLDBJOOT-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.49
Rot. Bonds2

About 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid

1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid (PubChem CID 84607580) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
PubChem CID84607580
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
SMILESCc1cc(Br)ccc1N1C(=O)CN(C)CC1C(=O)O
InChIInChI=1S/C13H15BrN2O3/c1-8-5-9(14)3-4-10(8)16-11(13(18)19)6-15(2)7-12(16)17/h3-5,11H,6-7H2,1-2H3,(H,18,19)
InChIKeyVQCHKBQLDBJOOT-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-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 117005223
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
2-[3-(4-bromo-2-methylphenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011288
2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
CID 84607841
5-bromo-2-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114895877
6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641701
4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
CID 117011802
7-bromo-1-cyclopropyl-4-methyl-3H-quinoxalin-2-one
CID 117006372
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058
2-[1-(4-bromo-2-methylphenyl)-5-methylpiperazin-2-yl]acetic acid
CID 84607934
1-(4-bromo-2-methylphenyl)-N-tert-butyl-5-oxopyrrolidine-3-carboxamide
CID 113190369
1-(3-bromo-4-methylphenyl)-4-methyl-5-oxopiperazine-2-carboxylic acid
CID 84607582

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid (CID 84607580) is 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid is Cc1cc(Br)ccc1N1C(=O)CN(C)CC1C(=O)O.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid?
The InChIKey is VQCHKBQLDBJOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-8-5-9(14)3-4-10(8)16-11(13(18)19)6-15(2)7-12(16)17/h3-5,11H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid?
1-(4-bromo-2-methylphenyl)-4-methyl-6-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-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 84607580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).