2-(4-methylpiperazin-1-yl)propanedioic acid

C8H14N2O4 — CID 19919394

IUPAC2-(4-methylpiperazin-1-yl)propanedioic acid
SMILESCN1CCN(C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C8H14N2O4/c1-9-2-4-10(5-3-9)6(7(11)12)8(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyUFODMWYEQWULEQ-UHFFFAOYSA-N
MW202.21 g/mol
LogP-1.23
Rot. Bonds3

About 2-(4-methylpiperazin-1-yl)propanedioic acid

2-(4-methylpiperazin-1-yl)propanedioic acid (PubChem CID 19919394) has the molecular formula C8H14N2O4 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)propanedioic acid
PubChem CID19919394
Molecular FormulaC8H14N2O4
Molecular Weight202.21 g/mol
Exact Mass202.10
IUPAC Name2-(4-methylpiperazin-1-yl)propanedioic acid
SMILESCN1CCN(C(C(=O)O)C(=O)O)CC1
InChIInChI=1S/C8H14N2O4/c1-9-2-4-10(5-3-9)6(7(11)12)8(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyUFODMWYEQWULEQ-UHFFFAOYSA-N
XLogP-1.23
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)propanedioic acid?
The IUPAC name of 2-(4-methylpiperazin-1-yl)propanedioic acid (CID 19919394) is 2-(4-methylpiperazin-1-yl)propanedioic acid.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)propanedioic acid?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)propanedioic acid is CN1CCN(C(C(=O)O)C(=O)O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)propanedioic acid?
The InChIKey is UFODMWYEQWULEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O4/c1-9-2-4-10(5-3-9)6(7(11)12)8(13)14/h6H,2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(4-methylpiperazin-1-yl)propanedioic acid?
2-(4-methylpiperazin-1-yl)propanedioic acid has a molecular weight of 202.21 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)propanedioic acid is sourced from PubChem (CID 19919394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).