methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate

C12H15N3O3 — CID 67665335

IUPACmethyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
SMILESCOC(=O)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C12H15N3O3/c1-18-12(17)11(16)15-8-6-14(7-9-15)10-2-4-13-5-3-10/h2-5H,6-9H2,1H3
InChIKeyBSNWNKXHEPTOED-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.10
Rot. Bonds1

About methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate

methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate (PubChem CID 67665335) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
PubChem CID67665335
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Namemethyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate
SMILESCOC(=O)C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C12H15N3O3/c1-18-12(17)11(16)15-8-6-14(7-9-15)10-2-4-13-5-3-10/h2-5H,6-9H2,1H3
InChIKeyBSNWNKXHEPTOED-UHFFFAOYSA-N
XLogP-0.10
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethoxyphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86986916
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
N-propyl-4-pyridin-4-ylpiperazine-1-carboxamide
CID 47117590
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
(5-fluoro-2-methoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029328
N-hexan-3-yl-4-pyridin-4-ylpiperazine-1-carboxamide
CID 122562374
bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
CID 67706366
methyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoacetate
CID 112683958
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43020731
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
N-(4-acetylphenyl)-4-pyridin-4-ylpiperazine-1-carboxamide
CID 86920409

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate?
The IUPAC name of methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate (CID 67665335) is methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate.
What is the SMILES notation for methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate?
The canonical SMILES for methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate is COC(=O)C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate?
The InChIKey is BSNWNKXHEPTOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-18-12(17)11(16)15-8-6-14(7-9-15)10-2-4-13-5-3-10/h2-5H,6-9H2,1H3.
What are the key properties of methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate?
methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate has a molecular weight of 249.27 g/mol, XLogP of -0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)acetate is sourced from PubChem (CID 67665335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).