4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid

C13H15BrN2O4 — CID 69298568

IUPAC4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Br)cc2)CCN1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c14-10-3-1-9(2-4-10)7-15-5-6-16(13(19)20)11(8-15)12(17)18/h1-4,11H,5-8H2,(H,17,18)(H,19,20)
InChIKeySMSHXAGWYQHIEX-UHFFFAOYSA-N
MW343.18 g/mol
LogP1.70
Rot. Bonds3

About 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid

4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid (PubChem CID 69298568) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid
PubChem CID69298568
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(Br)cc2)CCN1C(=O)O
InChIInChI=1S/C13H15BrN2O4/c14-10-3-1-9(2-4-10)7-15-5-6-16(13(19)20)11(8-15)12(17)18/h1-4,11H,5-8H2,(H,17,18)(H,19,20)
InChIKeySMSHXAGWYQHIEX-UHFFFAOYSA-N
XLogP1.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
3-benzylimidazolidine-1,5-dicarboxylic acid
CID 123700435
(2R)-4-[(4-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440451
1,4,7,10-tetrakis[(4-bromophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 71732809
(2S)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440471
(2S)-4-[(2,3,5-trifluorophenyl)methyl]piperazine-1,2-dicarboxylic acid
CID 69105824
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid
CID 54608918
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid?
The IUPAC name of 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid (CID 69298568) is 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid?
The canonical SMILES for 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid is O=C(O)C1CN(Cc2ccc(Br)cc2)CCN1C(=O)O.
What is the InChIKey of 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid?
The InChIKey is SMSHXAGWYQHIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c14-10-3-1-9(2-4-10)7-15-5-6-16(13(19)20)11(8-15)12(17)18/h1-4,11H,5-8H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid?
4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]piperazine-1,2-dicarboxylic acid is sourced from PubChem (CID 69298568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).