2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate

C10H18N2O3 — CID 2051288

IUPAC2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate
SMILESCC(C)C[NH+]1CCN(C(=O)C(=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-8(2)7-11-3-5-12(6-4-11)9(13)10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyBOTNFCTYKJBUMU-UHFFFAOYSA-N
MW214.26 g/mol
LogP-2.88
Rot. Bonds2

About 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate

2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate (PubChem CID 2051288) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate
PubChem CID2051288
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate
SMILESCC(C)C[NH+]1CCN(C(=O)C(=O)[O-])CC1
InChIInChI=1S/C10H18N2O3/c1-8(2)7-11-3-5-12(6-4-11)9(13)10(14)15/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyBOTNFCTYKJBUMU-UHFFFAOYSA-N
XLogP-2.88
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 5-2.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate?
The IUPAC name of 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate (CID 2051288) is 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate.
What is the SMILES notation for 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate?
The canonical SMILES for 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate is CC(C)C[NH+]1CCN(C(=O)C(=O)[O-])CC1.
What is the InChIKey of 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate?
The InChIKey is BOTNFCTYKJBUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-8(2)7-11-3-5-12(6-4-11)9(13)10(14)15/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate?
2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate has a molecular weight of 214.26 g/mol, XLogP of -2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)piperazin-4-ium-1-yl]-2-oxoacetate is sourced from PubChem (CID 2051288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).