tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate

C13H21N3O2 — CID 67054970

IUPACtert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C/C#N)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-5H,7-11H2,1-3H3/b5-4+
InChIKeyQUSROFWBSCZZGT-SNAWJCMRSA-N
MW251.33 g/mol
LogP1.62
Rot. Bonds2

About tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate

tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate (PubChem CID 67054970) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate
PubChem CID67054970
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nametert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C/C=C/C#N)CC1
InChIInChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-5H,7-11H2,1-3H3/b5-4+
InChIKeyQUSROFWBSCZZGT-SNAWJCMRSA-N
XLogP1.62
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate (CID 67054970) is tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C/C=C/C#N)CC1.
What is the InChIKey of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
The InChIKey is QUSROFWBSCZZGT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)18-12(17)16-10-8-15(9-11-16)7-5-4-6-14/h4-5H,7-11H2,1-3H3/b5-4+.
What are the key properties of tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate?
tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(E)-3-cyanoprop-2-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 67054970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).