3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid

C12H15BrN2O3 — CID 116829366

IUPAC3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NCCNC1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-18-9-3-2-7(13)6-8(9)10-11(12(16)17)15-5-4-14-10/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyIWUCQGPBMZHVNA-UHFFFAOYSA-N
MW315.17 g/mol
LogP1.14
Rot. Bonds3

About 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid

3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid (PubChem CID 116829366) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid
PubChem CID116829366
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C1NCCNC1C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-18-9-3-2-7(13)6-8(9)10-11(12(16)17)15-5-4-14-10/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyIWUCQGPBMZHVNA-UHFFFAOYSA-N
XLogP1.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-2-methoxyphenyl)piperazine-2-carboxylic acid
CID 116829356
trans-(1R,2R)-2-(5-bromo-2-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 93299464
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
2-(5-bromo-2-methoxyphenyl)piperazine
CID 82093166
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
1-[2-(5-bromo-2-methoxyphenyl)cyclopropyl]ethanone
CID 43141135
5-(5-bromo-2-methoxyphenyl)-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
CID 118435868
3-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82134395
5-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82160176
(1S,2S,10S,11S,12R)-10-(5-bromo-2-methoxyphenyl)-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxylic acid
CID 51460653
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid (CID 116829366) is 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid is COc1ccc(Br)cc1C1NCCNC1C(=O)O.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid?
The InChIKey is IWUCQGPBMZHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-18-9-3-2-7(13)6-8(9)10-11(12(16)17)15-5-4-14-10/h2-3,6,10-11,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid?
3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid has a molecular weight of 315.17 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 116829366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).