tert-butyl 4-(2-cyanoethyl)piperazine-1-carboxylate

• ChemBase ID: 117452
• Molecular Formular: C12H21N3O2
• Molecular Mass: 239.31404
• Monoisotopic Mass: 239.16337693
• SMILES: C(=O)(N1CCN(CC1)CCC#N)OC(C)(C)C
• Canonical SMILES: N#CCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21N3O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13/h4,6-10H2,1-3H3
• InChIKey: UWZSMTGOKZRFGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-cyanoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-cyanoethyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-cyanoethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD05664948
• PubChem SID: 162102259
• PubChem CID: 33679615

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.63129634
• LogD (pH = 7.4): 0.70928836
• Log P: 0.71037906
• Molar Refractivity: 65.5019 cm^3
• Polarizability: 25.392015 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.337

Product Information

• Purity: 95+%