3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid

C11H20N2O4 — CID 52984107

IUPAC3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(CC(C)C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-3-17-11(16)13-6-4-12(5-7-13)8-9(2)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyNUBRGPQVHQSNMS-UHFFFAOYSA-N
MW244.29 g/mol
LogP0.48
Rot. Bonds4

About 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid

3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid (PubChem CID 52984107) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid
PubChem CID52984107
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid
SMILESCCOC(=O)N1CCN(CC(C)C(=O)O)CC1
InChIInChI=1S/C11H20N2O4/c1-3-17-11(16)13-6-4-12(5-7-13)8-9(2)10(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyNUBRGPQVHQSNMS-UHFFFAOYSA-N
XLogP0.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid 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-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid (CID 52984107) is 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid is CCOC(=O)N1CCN(CC(C)C(=O)O)CC1.
What is the InChIKey of 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid?
The InChIKey is NUBRGPQVHQSNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-3-17-11(16)13-6-4-12(5-7-13)8-9(2)10(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid?
3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxycarbonylpiperazin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 52984107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).