methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate

C15H20N4O2 — CID 71982269

IUPACmethyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C15H20N4O2/c1-12(9-15(20)21-2)18-5-7-19(8-6-18)14-4-3-13(10-16)11-17-14/h3-4,11-12H,5-9H2,1-2H3
InChIKeyRUFHXBGPQOYMCQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.03
Rot. Bonds4

About methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate

methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate (PubChem CID 71982269) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate
PubChem CID71982269
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Namemethyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate
SMILESCOC(=O)CC(C)N1CCN(c2ccc(C#N)cn2)CC1
InChIInChI=1S/C15H20N4O2/c1-12(9-15(20)21-2)18-5-7-19(8-6-18)14-4-3-13(10-16)11-17-14/h3-4,11-12H,5-9H2,1-2H3
InChIKeyRUFHXBGPQOYMCQ-UHFFFAOYSA-N
XLogP1.03
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate?
The IUPAC name of methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate (CID 71982269) is methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate.
What is the SMILES notation for methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate?
The canonical SMILES for methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate is COC(=O)CC(C)N1CCN(c2ccc(C#N)cn2)CC1.
What is the InChIKey of methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate?
The InChIKey is RUFHXBGPQOYMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12(9-15(20)21-2)18-5-7-19(8-6-18)14-4-3-13(10-16)11-17-14/h3-4,11-12H,5-9H2,1-2H3.
What are the key properties of methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate?
methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate has a molecular weight of 288.35 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 71982269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).