3-oxo-3-piperazin-1-ylpropanoic acid

C7H12N2O3 — CID 2050154

IUPAC3-oxo-3-piperazin-1-ylpropanoic acid
SMILESO=C(O)CC(=O)N1CCNCC1
InChIInChI=1S/C7H12N2O3/c10-6(5-7(11)12)9-3-1-8-2-4-9/h8H,1-5H2,(H,11,12)
InChIKeyDLISZJCQUBTZTK-UHFFFAOYSA-N
MW172.18 g/mol
LogP-1.11
Rot. Bonds2

About 3-oxo-3-piperazin-1-ylpropanoic acid

3-oxo-3-piperazin-1-ylpropanoic acid (PubChem CID 2050154) has the molecular formula C7H12N2O3 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3-oxo-3-piperazin-1-ylpropanoic acid.

Molecular Properties

Compound Name3-oxo-3-piperazin-1-ylpropanoic acid
PubChem CID2050154
Molecular FormulaC7H12N2O3
Molecular Weight172.18 g/mol
Exact Mass172.08
IUPAC Name3-oxo-3-piperazin-1-ylpropanoic acid
SMILESO=C(O)CC(=O)N1CCNCC1
InChIInChI=1S/C7H12N2O3/c10-6(5-7(11)12)9-3-1-8-2-4-9/h8H,1-5H2,(H,11,12)
InChIKeyDLISZJCQUBTZTK-UHFFFAOYSA-N
XLogP-1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxo-3-piperazin-1-ylpropanoic acid?
The IUPAC name of 3-oxo-3-piperazin-1-ylpropanoic acid (CID 2050154) is 3-oxo-3-piperazin-1-ylpropanoic acid.
What is the SMILES notation for 3-oxo-3-piperazin-1-ylpropanoic acid?
The canonical SMILES for 3-oxo-3-piperazin-1-ylpropanoic acid is O=C(O)CC(=O)N1CCNCC1.
What is the InChIKey of 3-oxo-3-piperazin-1-ylpropanoic acid?
The InChIKey is DLISZJCQUBTZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3/c10-6(5-7(11)12)9-3-1-8-2-4-9/h8H,1-5H2,(H,11,12).
What are the key properties of 3-oxo-3-piperazin-1-ylpropanoic acid?
3-oxo-3-piperazin-1-ylpropanoic acid has a molecular weight of 172.18 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-piperazin-1-ylpropanoic acid is sourced from PubChem (CID 2050154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).