tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile

C15H22N4O2 — CID 158770552

IUPACtert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
SMILESCC(C)(C)OC=O.N#Cc1ccc(N2CCNCC2)cn1
InChIInChI=1S/C10H12N4.C5H10O2/c11-7-9-1-2-10(8-13-9)14-5-3-12-4-6-14;1-5(2,3)7-4-6/h1-2,8,12H,3-6H2;4H,1-3H3
InChIKeyIPUQUQCUFGUQCJ-UHFFFAOYSA-N
MW290.37 g/mol
LogP1.32
Rot. Bonds2

About tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile

tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile (PubChem CID 158770552) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile.

Molecular Properties

Compound Nametert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
PubChem CID158770552
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Nametert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile
SMILESCC(C)(C)OC=O.N#Cc1ccc(N2CCNCC2)cn1
InChIInChI=1S/C10H12N4.C5H10O2/c11-7-9-1-2-10(8-13-9)14-5-3-12-4-6-14;1-5(2,3)7-4-6/h1-2,8,12H,3-6H2;4H,1-3H3
InChIKeyIPUQUQCUFGUQCJ-UHFFFAOYSA-N
XLogP1.32
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile?
The IUPAC name of tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile (CID 158770552) is tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile.
What is the SMILES notation for tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile?
The canonical SMILES for tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile is CC(C)(C)OC=O.N#Cc1ccc(N2CCNCC2)cn1.
What is the InChIKey of tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile?
The InChIKey is IPUQUQCUFGUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4.C5H10O2/c11-7-9-1-2-10(8-13-9)14-5-3-12-4-6-14;1-5(2,3)7-4-6/h1-2,8,12H,3-6H2;4H,1-3H3.
What are the key properties of tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile?
tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-piperazin-1-ylpyridine-2-carbonitrile is sourced from PubChem (CID 158770552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).