3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid

C16H20N2O5 — CID 59570500

IUPAC3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
SMILESCN1CCN(C(C)(C(=O)C(=O)O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-16(14(19)15(20)21,18-7-5-17(2)6-8-18)11-3-4-12-13(9-11)23-10-22-12/h3-4,9H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyNTQQGLRBZYJVQM-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.53
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid

3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid (PubChem CID 59570500) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
PubChem CID59570500
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid
SMILESCN1CCN(C(C)(C(=O)C(=O)O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H20N2O5/c1-16(14(19)15(20)21,18-7-5-17(2)6-8-18)11-3-4-12-13(9-11)23-10-22-12/h3-4,9H,5-8,10H2,1-2H3,(H,20,21)
InChIKeyNTQQGLRBZYJVQM-UHFFFAOYSA-N
XLogP0.53
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid (CID 59570500) is 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid is CN1CCN(C(C)(C(=O)C(=O)O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid?
The InChIKey is NTQQGLRBZYJVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-16(14(19)15(20)21,18-7-5-17(2)6-8-18)11-3-4-12-13(9-11)23-10-22-12/h3-4,9H,5-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid?
3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid has a molecular weight of 320.35 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(4-methylpiperazin-1-yl)-2-oxobutanoic acid is sourced from PubChem (CID 59570500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).