tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate

C17H24N4O2 — CID 122141420

IUPACtert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C17H24N4O2/c1-13(16(22)23-17(2,3)4)20-8-10-21(11-9-20)15-14(12-18)6-5-7-19-15/h5-7,13H,8-11H2,1-4H3
InChIKeyIMOQXKXSIBLDBJ-UHFFFAOYSA-N
MW316.41 g/mol
LogP1.81
Rot. Bonds3

About tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate

tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate (PubChem CID 122141420) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
PubChem CID122141420
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCN(c2ncccc2C#N)CC1
InChIInChI=1S/C17H24N4O2/c1-13(16(22)23-17(2,3)4)20-8-10-21(11-9-20)15-14(12-18)6-5-7-19-15/h5-7,13H,8-11H2,1-4H3
InChIKeyIMOQXKXSIBLDBJ-UHFFFAOYSA-N
XLogP1.81
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate?
The IUPAC name of tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate (CID 122141420) is tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate is CC(C(=O)OC(C)(C)C)N1CCN(c2ncccc2C#N)CC1.
What is the InChIKey of tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate?
The InChIKey is IMOQXKXSIBLDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13(16(22)23-17(2,3)4)20-8-10-21(11-9-20)15-14(12-18)6-5-7-19-15/h5-7,13H,8-11H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate?
tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate has a molecular weight of 316.41 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate is sourced from PubChem (CID 122141420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).