tert-butyl 4-cyanopiperazine-1-carboxylate

C10H17N3O2 — CID 14068968

IUPACtert-butyl 4-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C#N)CC1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h4-7H2,1-3H3
InChIKeyGDPSCFYDXPEIEE-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.02
Rot. Bonds

About tert-butyl 4-cyanopiperazine-1-carboxylate

tert-butyl 4-cyanopiperazine-1-carboxylate (PubChem CID 14068968) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 4-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyanopiperazine-1-carboxylate
PubChem CID14068968
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nametert-butyl 4-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C#N)CC1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h4-7H2,1-3H3
InChIKeyGDPSCFYDXPEIEE-UHFFFAOYSA-N
XLogP1.02
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyanopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyanopiperazine-1-carboxylate (CID 14068968) is tert-butyl 4-cyanopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyanopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyanopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C#N)CC1.
What is the InChIKey of tert-butyl 4-cyanopiperazine-1-carboxylate?
The InChIKey is GDPSCFYDXPEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-6-4-12(8-11)5-7-13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-cyanopiperazine-1-carboxylate?
tert-butyl 4-cyanopiperazine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 14068968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).