2-piperazin-1-ylpropanedioic acid

C7H12N2O4 — CID 54482578

IUPAC2-piperazin-1-ylpropanedioic acid
SMILESO=C(O)C(C(=O)O)N1CCNCC1
InChIInChI=1S/C7H12N2O4/c10-6(11)5(7(12)13)9-3-1-8-2-4-9/h5,8H,1-4H2,(H,10,11)(H,12,13)
InChIKeyXQBMGFXVIPYODF-UHFFFAOYSA-N
MW188.18 g/mol
LogP-1.57
Rot. Bonds3

About 2-piperazin-1-ylpropanedioic acid

2-piperazin-1-ylpropanedioic acid (PubChem CID 54482578) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-piperazin-1-ylpropanedioic acid.

Molecular Properties

Compound Name2-piperazin-1-ylpropanedioic acid
PubChem CID54482578
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Name2-piperazin-1-ylpropanedioic acid
SMILESO=C(O)C(C(=O)O)N1CCNCC1
InChIInChI=1S/C7H12N2O4/c10-6(11)5(7(12)13)9-3-1-8-2-4-9/h5,8H,1-4H2,(H,10,11)(H,12,13)
InChIKeyXQBMGFXVIPYODF-UHFFFAOYSA-N
XLogP-1.57
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Carboxymethyl)piperazine-2-carboxylic acid
CID 13491863
2-(Piperazin-1-yl)propanoic acid dihydrate
CID 2760440
Ethylenediiminodipropanedioic acid
CID 9840054
Piperazine malonate
CID 19773486
2-[2-(2-Aminoethylamino)ethylamino]propanedioic acid
CID 57264345
2-piperazin-1-ylpropanoic Acid
CID 2737199
Piperazine-2,5-dicarboxylic Acid
CID 4179819
Piperazine-2,6-dicarboxylic Acid
CID 5247997
(2R)-2-piperazin-1-ylpropanoic acid
CID 7022067
(2R,5S)-Piperazine-2,5-dicarboxylic acid
CID 13526529
(2R,5R)-Piperazine-2,5-dicarboxylic acid
CID 13526530
2-(4-Methylpiperazin-1-yl)propanedioic acid
CID 19919394

Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylpropanedioic acid?
The IUPAC name of 2-piperazin-1-ylpropanedioic acid (CID 54482578) is 2-piperazin-1-ylpropanedioic acid.
What is the SMILES notation for 2-piperazin-1-ylpropanedioic acid?
The canonical SMILES for 2-piperazin-1-ylpropanedioic acid is O=C(O)C(C(=O)O)N1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylpropanedioic acid?
The InChIKey is XQBMGFXVIPYODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4/c10-6(11)5(7(12)13)9-3-1-8-2-4-9/h5,8H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 2-piperazin-1-ylpropanedioic acid?
2-piperazin-1-ylpropanedioic acid has a molecular weight of 188.18 g/mol, XLogP of -1.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylpropanedioic acid is sourced from PubChem (CID 54482578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).