3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid

C8H14N2O3 — CID 2051413

IUPAC3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid
SMILESCN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C8H14N2O3/c1-9-2-4-10(5-3-9)7(11)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyFGKIJORVCGGTTG-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.76
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid

3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid (PubChem CID 2051413) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid
PubChem CID2051413
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid
SMILESCN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C8H14N2O3/c1-9-2-4-10(5-3-9)7(11)6-8(12)13/h2-6H2,1H3,(H,12,13)
InChIKeyFGKIJORVCGGTTG-UHFFFAOYSA-N
XLogP-0.76
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazin-1-yl)propanoic Acid
CID 2050699
3-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051423
3-Oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 55049397
2,2-Dimethyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 82821202
2-Methyl-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoic acid
CID 114897312
3-(4-Acetylpiperazin-1-yl)-2,2-difluoropropanoic acid
CID 165916372
1,2,4-Trimethyl-3,6-dioxopiperazine-2-carboxylic acid
CID 12191054
3-Oxo-3-(piperazin-1-YL)propanoic acid
CID 2050154
3-(4-Isopropylpiperazin-1-yl)-3-oxopropanoic acid
CID 2050713
3-(Diethylamino)-3-oxopropanoic acid
CID 13551164
3-Oxo-3-piperidin-1-ylpropanoic acid
CID 13551165
3-Oxo-3-(4-propanoylpiperazin-1-yl)propanoic acid
CID 20747020

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid (CID 2051413) is 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid is CN1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid?
The InChIKey is FGKIJORVCGGTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-9-2-4-10(5-3-9)7(11)6-8(12)13/h2-6H2,1H3,(H,12,13).
What are the key properties of 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid?
3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-3-oxopropanoic acid is sourced from PubChem (CID 2051413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).