ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate

C15H21N3O3 — CID 59511269

IUPACethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate
SMILESCCOC(=O)CCC(=O)c1cccnc1N1CCNCC1
InChIInChI=1S/C15H21N3O3/c1-2-21-14(20)6-5-13(19)12-4-3-7-17-15(12)18-10-8-16-9-11-18/h3-4,7,16H,2,5-6,8-11H2,1H3
InChIKeyGSTPOIGLDHLBDY-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.02
Rot. Bonds6

About ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate

ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate (PubChem CID 59511269) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate
PubChem CID59511269
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate
SMILESCCOC(=O)CCC(=O)c1cccnc1N1CCNCC1
InChIInChI=1S/C15H21N3O3/c1-2-21-14(20)6-5-13(19)12-4-3-7-17-15(12)18-10-8-16-9-11-18/h3-4,7,16H,2,5-6,8-11H2,1H3
InChIKeyGSTPOIGLDHLBDY-UHFFFAOYSA-N
XLogP1.02
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate (CID 59511269) is ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate is CCOC(=O)CCC(=O)c1cccnc1N1CCNCC1.
What is the InChIKey of ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate?
The InChIKey is GSTPOIGLDHLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-2-21-14(20)6-5-13(19)12-4-3-7-17-15(12)18-10-8-16-9-11-18/h3-4,7,16H,2,5-6,8-11H2,1H3.
What are the key properties of ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate?
ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate has a molecular weight of 291.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(2-piperazin-1-yl-3-pyridinyl)butanoate is sourced from PubChem (CID 59511269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).