5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate

C11H20N2O3 — CID 27396944

IUPAC5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate
SMILESCC[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1
InChIInChI=1S/C11H20N2O3/c1-2-12-6-8-13(9-7-12)10(14)4-3-5-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyYPARRZFFYXFTCR-UHFFFAOYSA-N
MW228.29 g/mol
LogP-2.35
Rot. Bonds5

About 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate

5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate (PubChem CID 27396944) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate.

Molecular Properties

Compound Name5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate
PubChem CID27396944
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate
SMILESCC[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1
InChIInChI=1S/C11H20N2O3/c1-2-12-6-8-13(9-7-12)10(14)4-3-5-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyYPARRZFFYXFTCR-UHFFFAOYSA-N
XLogP-2.35
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate?
The IUPAC name of 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate (CID 27396944) is 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate.
What is the SMILES notation for 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate?
The canonical SMILES for 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate is CC[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1.
What is the InChIKey of 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate?
The InChIKey is YPARRZFFYXFTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-2-12-6-8-13(9-7-12)10(14)4-3-5-11(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate?
5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate has a molecular weight of 228.29 g/mol, XLogP of -2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-4-ium-1-yl)-5-oxopentanoate is sourced from PubChem (CID 27396944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).