tert-butyl 3-cyanopiperazine-1-carboxylate

C10H17N3O2 — CID 53487922

IUPACtert-butyl 3-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C#N)C1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-5-4-12-8(6-11)7-13/h8,12H,4-5,7H2,1-3H3
InChIKeyCBFXRUGJRMBDFG-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.72
Rot. Bonds

About tert-butyl 3-cyanopiperazine-1-carboxylate

tert-butyl 3-cyanopiperazine-1-carboxylate (PubChem CID 53487922) has the molecular formula C10H17N3O2 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl 3-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyanopiperazine-1-carboxylate
PubChem CID53487922
Molecular FormulaC10H17N3O2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Nametert-butyl 3-cyanopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(C#N)C1
InChIInChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-5-4-12-8(6-11)7-13/h8,12H,4-5,7H2,1-3H3
InChIKeyCBFXRUGJRMBDFG-UHFFFAOYSA-N
XLogP0.72
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-cyanopiperazine-1-carboxylate 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 3-cyanopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyanopiperazine-1-carboxylate (CID 53487922) is tert-butyl 3-cyanopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyanopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyanopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(C#N)C1.
What is the InChIKey of tert-butyl 3-cyanopiperazine-1-carboxylate?
The InChIKey is CBFXRUGJRMBDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2/c1-10(2,3)15-9(14)13-5-4-12-8(6-11)7-13/h8,12H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 3-cyanopiperazine-1-carboxylate?
tert-butyl 3-cyanopiperazine-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 53487922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).