2-piperazin-1-ylpropanoic acid;dihydrate

C7H18N2O4 — CID 2760440

IUPAC2-piperazin-1-ylpropanoic acid;dihydrate
SMILESCC(C(=O)O)N1CCNCC1.O.O
InChIInChI=1S/C7H14N2O2.2H2O/c1-6(7(10)11)9-4-2-8-3-5-9;;/h6,8H,2-5H2,1H3,(H,10,11);2*1H2
InChIKeyJKLTWHLHHDEGTK-UHFFFAOYSA-N
MW194.23 g/mol
LogP-2.28
Rot. Bonds2

About 2-piperazin-1-ylpropanoic acid;dihydrate

2-piperazin-1-ylpropanoic acid;dihydrate (PubChem CID 2760440) has the molecular formula C7H18N2O4 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-piperazin-1-ylpropanoic acid;dihydrate.

Molecular Properties

Compound Name2-piperazin-1-ylpropanoic acid;dihydrate
PubChem CID2760440
Molecular FormulaC7H18N2O4
Molecular Weight194.23 g/mol
Exact Mass194.13
IUPAC Name2-piperazin-1-ylpropanoic acid;dihydrate
SMILESCC(C(=O)O)N1CCNCC1.O.O
InChIInChI=1S/C7H14N2O2.2H2O/c1-6(7(10)11)9-4-2-8-3-5-9;;/h6,8H,2-5H2,1H3,(H,10,11);2*1H2
InChIKeyJKLTWHLHHDEGTK-UHFFFAOYSA-N
XLogP-2.28
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 5-2.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylpropanoic acid;dihydrate?
The IUPAC name of 2-piperazin-1-ylpropanoic acid;dihydrate (CID 2760440) is 2-piperazin-1-ylpropanoic acid;dihydrate.
What is the SMILES notation for 2-piperazin-1-ylpropanoic acid;dihydrate?
The canonical SMILES for 2-piperazin-1-ylpropanoic acid;dihydrate is CC(C(=O)O)N1CCNCC1.O.O.
What is the InChIKey of 2-piperazin-1-ylpropanoic acid;dihydrate?
The InChIKey is JKLTWHLHHDEGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2.2H2O/c1-6(7(10)11)9-4-2-8-3-5-9;;/h6,8H,2-5H2,1H3,(H,10,11);2*1H2.
What are the key properties of 2-piperazin-1-ylpropanoic acid;dihydrate?
2-piperazin-1-ylpropanoic acid;dihydrate has a molecular weight of 194.23 g/mol, XLogP of -2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylpropanoic acid;dihydrate is sourced from PubChem (CID 2760440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).