3-(4-methylpiperazin-1-yl)-3-oxopropanoate

C8H13N2O3- — CID 22143409

IUPAC3-(4-methylpiperazin-1-yl)-3-oxopropanoate
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)/p-1
InChIKeyFGKIJORVCGGTTG-UHFFFAOYSA-M
MW185.20 g/mol
LogP-2.10
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)-3-oxopropanoate

3-(4-methylpiperazin-1-yl)-3-oxopropanoate (PubChem CID 22143409) has the molecular formula C8H13N2O3- and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3-oxopropanoate
PubChem CID22143409
Molecular FormulaC8H13N2O3-
Molecular Weight185.20 g/mol
Exact Mass185.09
IUPAC Name3-(4-methylpiperazin-1-yl)-3-oxopropanoate
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)/p-1
InChIKeyFGKIJORVCGGTTG-UHFFFAOYSA-M
XLogP-2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-2.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperazin-1-yl)-3-oxopropanoate 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 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-oxopropanoate (CID 22143409) is 3-(4-methylpiperazin-1-yl)-3-oxopropanoate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-oxopropanoate is CN1CCN(C(=O)CC(=O)[O-])CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
The InChIKey is FGKIJORVCGGTTG-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-(4-methylpiperazin-1-yl)-3-oxopropanoate?
3-(4-methylpiperazin-1-yl)-3-oxopropanoate has a molecular weight of 185.20 g/mol, XLogP of -2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 22143409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).