2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid

C12H20N4O3 — CID 55057930

IUPAC2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCc1nc(CN2CCN(C(C)C(=O)O)CC2)no1
InChIInChI=1S/C12H20N4O3/c1-3-11-13-10(14-19-11)8-15-4-6-16(7-5-15)9(2)12(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyLWXHECINCKKZMG-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.22
Rot. Bonds5

About 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid

2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid (PubChem CID 55057930) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid
PubChem CID55057930
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid
SMILESCCc1nc(CN2CCN(C(C)C(=O)O)CC2)no1
InChIInChI=1S/C12H20N4O3/c1-3-11-13-10(14-19-11)8-15-4-6-16(7-5-15)9(2)12(17)18/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyLWXHECINCKKZMG-UHFFFAOYSA-N
XLogP0.22
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid (CID 55057930) is 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid is CCc1nc(CN2CCN(C(C)C(=O)O)CC2)no1.
What is the InChIKey of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
The InChIKey is LWXHECINCKKZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-3-11-13-10(14-19-11)8-15-4-6-16(7-5-15)9(2)12(17)18/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid?
2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 55057930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).