3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid

C9H16N2O4 — CID 2051423

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C9H16N2O4/c12-6-5-10-1-3-11(4-2-10)8(13)7-9(14)15/h12H,1-7H2,(H,14,15)
InChIKeyXLHYKWPNPDXNFG-UHFFFAOYSA-N
MW216.24 g/mol
LogP-1.40
Rot. Bonds4

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid

3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid (PubChem CID 2051423) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid
PubChem CID2051423
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C9H16N2O4/c12-6-5-10-1-3-11(4-2-10)8(13)7-9(14)15/h12H,1-7H2,(H,14,15)
InChIKeyXLHYKWPNPDXNFG-UHFFFAOYSA-N
XLogP-1.40
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-1.40
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 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid (CID 2051423) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid is O=C(O)CC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid?
The InChIKey is XLHYKWPNPDXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c12-6-5-10-1-3-11(4-2-10)8(13)7-9(14)15/h12H,1-7H2,(H,14,15).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid has a molecular weight of 216.24 g/mol, XLogP of -1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropanoic acid is sourced from PubChem (CID 2051423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).