1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione

C13H23BrN2O2 — CID 113463099

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione
SMILESCC(C)C(CBr)CN1CCN(C(C)C)C(=O)C1=O
InChIInChI=1S/C13H23BrN2O2/c1-9(2)11(7-14)8-15-5-6-16(10(3)4)13(18)12(15)17/h9-11H,5-8H2,1-4H3
InChIKeyUSXCKUJZJIAGMD-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.73
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione

1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione (PubChem CID 113463099) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione
PubChem CID113463099
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione
SMILESCC(C)C(CBr)CN1CCN(C(C)C)C(=O)C1=O
InChIInChI=1S/C13H23BrN2O2/c1-9(2)11(7-14)8-15-5-6-16(10(3)4)13(18)12(15)17/h9-11H,5-8H2,1-4H3
InChIKeyUSXCKUJZJIAGMD-UHFFFAOYSA-N
XLogP1.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione (CID 113463099) is 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione is CC(C)C(CBr)CN1CCN(C(C)C)C(=O)C1=O.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione?
The InChIKey is USXCKUJZJIAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-9(2)11(7-14)8-15-5-6-16(10(3)4)13(18)12(15)17/h9-11H,5-8H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione?
1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione has a molecular weight of 319.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-4-propan-2-ylpiperazine-2,3-dione is sourced from PubChem (CID 113463099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).