2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid

C12H13N3O4 — CID 28706038

IUPAC2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C12H13N3O4/c16-10(9-2-1-3-13-8-9)14-4-6-15(7-5-14)11(17)12(18)19/h1-3,8H,4-7H2,(H,18,19)
InChIKeyODBPPVSBGBMRRA-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.55
Rot. Bonds1

About 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid

2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 28706038) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
PubChem CID28706038
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C12H13N3O4/c16-10(9-2-1-3-13-8-9)14-4-6-15(7-5-14)11(17)12(18)19/h1-3,8H,4-7H2,(H,18,19)
InChIKeyODBPPVSBGBMRRA-UHFFFAOYSA-N
XLogP-0.55
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(hydroxymethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 71063622
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
(4-fluoropiperidin-1-yl)-pyridin-3-ylmethanone
CID 150696190
(3,4-dichlorophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 39565978
[4-(2-hydroxyethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 3268876
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
2-methyl-2-phenyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 38453759
(3-methoxyphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 712550
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
[4-(2-chloroethyl)piperazin-1-yl]-pyridin-3-ylmethanone;hydrochloride
CID 82032366
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 113073695

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid (CID 28706038) is 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid is O=C(O)C(=O)N1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is ODBPPVSBGBMRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-10(9-2-1-3-13-8-9)14-4-6-15(7-5-14)11(17)12(18)19/h1-3,8H,4-7H2,(H,18,19).
What are the key properties of 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid?
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 263.25 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 28706038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).