4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate

C10H18N2O4 — CID 2051424

IUPAC4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CC[NH+](CCO)CC1
InChIInChI=1S/C10H18N2O4/c13-8-7-11-3-5-12(6-4-11)9(14)1-2-10(15)16/h13H,1-8H2,(H,15,16)
InChIKeyNZOSAPDTJDBHFA-UHFFFAOYSA-N
MW230.26 g/mol
LogP-3.76
Rot. Bonds5

About 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate

4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate (PubChem CID 2051424) has the molecular formula C10H18N2O4 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate
PubChem CID2051424
Molecular FormulaC10H18N2O4
Molecular Weight230.26 g/mol
Exact Mass230.13
IUPAC Name4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate
SMILESO=C([O-])CCC(=O)N1CC[NH+](CCO)CC1
InChIInChI=1S/C10H18N2O4/c13-8-7-11-3-5-12(6-4-11)9(14)1-2-10(15)16/h13H,1-8H2,(H,15,16)
InChIKeyNZOSAPDTJDBHFA-UHFFFAOYSA-N
XLogP-3.76
TPSA85.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 5-3.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate?
The IUPAC name of 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate (CID 2051424) is 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate?
The canonical SMILES for 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate is O=C([O-])CCC(=O)N1CC[NH+](CCO)CC1.
What is the InChIKey of 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate?
The InChIKey is NZOSAPDTJDBHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4/c13-8-7-11-3-5-12(6-4-11)9(14)1-2-10(15)16/h13H,1-8H2,(H,15,16).
What are the key properties of 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate?
4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate has a molecular weight of 230.26 g/mol, XLogP of -3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-4-oxobutanoate is sourced from PubChem (CID 2051424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).