4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid

C13H17BrN2O3 — CID 130302962

IUPAC4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
SMILESCOCc1cc(N2CCN(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-19-9-10-8-11(2-3-12(10)14)15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeySYDQTWPOPYYAKX-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.40
Rot. Bonds3

About 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid

4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 130302962) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID130302962
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid
SMILESCOCc1cc(N2CCN(C(=O)O)CC2)ccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-19-9-10-8-11(2-3-12(10)14)15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18)
InChIKeySYDQTWPOPYYAKX-UHFFFAOYSA-N
XLogP2.40
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid (CID 130302962) is 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid is COCc1cc(N2CCN(C(=O)O)CC2)ccc1Br.
What is the InChIKey of 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is SYDQTWPOPYYAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-19-9-10-8-11(2-3-12(10)14)15-4-6-16(7-5-15)13(17)18/h2-3,8H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid?
4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 329.19 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-3-(methoxymethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 130302962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).