ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate

C9H16N2O3 — CID 3255797

IUPACethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C9H16N2O3/c1-3-14-9(13)8(12)11-6-4-10(2)5-7-11/h3-7H2,1-2H3
InChIKeyNXIBVHJPSBALAY-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.68
Rot. Bonds1

About ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate

ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate (PubChem CID 3255797) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate
PubChem CID3255797
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C)CC1
InChIInChI=1S/C9H16N2O3/c1-3-14-9(13)8(12)11-6-4-10(2)5-7-11/h3-7H2,1-2H3
InChIKeyNXIBVHJPSBALAY-UHFFFAOYSA-N
XLogP-0.68
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate (CID 3255797) is ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate is CCOC(=O)C(=O)N1CCN(C)CC1.
What is the InChIKey of ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate?
The InChIKey is NXIBVHJPSBALAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-3-14-9(13)8(12)11-6-4-10(2)5-7-11/h3-7H2,1-2H3.
What are the key properties of ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate?
ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate has a molecular weight of 200.24 g/mol, XLogP of -0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylpiperazin-1-yl)-2-oxoacetate is sourced from PubChem (CID 3255797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).