methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate

C15H21N3O3 — CID 110709153

IUPACmethyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C15H21N3O3/c1-21-15(20)3-2-14(19)18-10-8-17(9-11-18)12-13-4-6-16-7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyJFDSZDSGHLKCKI-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.68
Rot. Bonds5

About methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate

methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate (PubChem CID 110709153) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
PubChem CID110709153
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CCC(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C15H21N3O3/c1-21-15(20)3-2-14(19)18-10-8-17(9-11-18)12-13-4-6-16-7-5-13/h4-7H,2-3,8-12H2,1H3
InChIKeyJFDSZDSGHLKCKI-UHFFFAOYSA-N
XLogP0.68
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
3-(4-ethylphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 110709163
4-tert-butyl-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 134015012
2-(4-tert-butylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 39867855
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 70786553
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
(E)-N-[3-oxo-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]-3-phenylprop-2-enamide
CID 9226594
2-(4-chlorophenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52988489
3-hydroxy-3-phenyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-1-one
CID 110024381
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 103515239

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate (CID 110709153) is methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate is COC(=O)CCC(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate?
The InChIKey is JFDSZDSGHLKCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-21-15(20)3-2-14(19)18-10-8-17(9-11-18)12-13-4-6-16-7-5-13/h4-7H,2-3,8-12H2,1H3.
What are the key properties of methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate?
methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate has a molecular weight of 291.35 g/mol, XLogP of 0.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 110709153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).