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

Name: Tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₂₄N₄O₂ — CID 122141420

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
PubChem CID	122141420
Molecular Formula	C₁₇H₂₄N₄O₂
Molecular Weight	316.41 g/mol
Exact Mass	316.19
IUPAC Name	tert-butyl 2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]propanoate
SMILES	CC(C(=O)OC(C)(C)C)N1CCN(c2ncccc2C#N)CC1
InChI	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
InChIKey	IMOQXKXSIBLDBJ-UHFFFAOYSA-N
XLogP	1.81
TPSA	69.46 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	316.41
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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).

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Sources

PubChem CID 122141420 — identifiers, structure, computed properties (public domain)

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