4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid

C17H23BrN2O3 — CID 172849087

IUPAC4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cccc(C(=O)CBr)c2)CCN1C(=O)O
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)15-11-19(7-8-20(15)16(22)23)13-6-4-5-12(9-13)14(21)10-18/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,22,23)
InChIKeyXVAWMDSXQRRCEO-UHFFFAOYSA-N
MW383.29 g/mol
LogP3.48
Rot. Bonds3

About 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid

4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid (PubChem CID 172849087) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
PubChem CID172849087
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cccc(C(=O)CBr)c2)CCN1C(=O)O
InChIInChI=1S/C17H23BrN2O3/c1-17(2,3)15-11-19(7-8-20(15)16(22)23)13-6-4-5-12(9-13)14(21)10-18/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,22,23)
InChIKeyXVAWMDSXQRRCEO-UHFFFAOYSA-N
XLogP3.48
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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4-[amino(phenyl)methyl]-2-tert-butylpiperazine-1-carboxylic acid
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4-(benzylcarbamoyl)-2-tert-butylpiperazine-1-carboxylic acid
CID 141407714
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid (CID 172849087) is 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid is CC(C)(C)C1CN(c2cccc(C(=O)CBr)c2)CCN1C(=O)O.
What is the InChIKey of 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is XVAWMDSXQRRCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-17(2,3)15-11-19(7-8-20(15)16(22)23)13-6-4-5-12(9-13)14(21)10-18/h4-6,9,15H,7-8,10-11H2,1-3H3,(H,22,23).
What are the key properties of 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid?
4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 383.29 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromoacetyl)phenyl]-2-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 172849087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).