4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid

C13H17N3O3 — CID 735783

IUPAC4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19)
InChIKeyXMGUUCBOUCQYNW-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.60
Rot. Bonds4

About 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid

4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid (PubChem CID 735783) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid
PubChem CID735783
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19)
InChIKeyXMGUUCBOUCQYNW-UHFFFAOYSA-N
XLogP0.60
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid (CID 735783) is 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid is O=C(O)CCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid?
The InChIKey is XMGUUCBOUCQYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-12(4-5-13(18)19)16-9-7-15(8-10-16)11-3-1-2-6-14-11/h1-3,6H,4-5,7-10H2,(H,18,19).
What are the key properties of 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid?
4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid has a molecular weight of 263.30 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 735783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).