tert-butyl 3-cyanopiperazine-1-carboxylate

• ChemBase ID: 284168
• Molecular Formular: C10H17N3O2
• Molecular Mass: 211.26088
• Monoisotopic Mass: 211.1320768
• SMILES: C(=O)(N1CC(C#N)NCC1)OC(C)(C)C
• Canonical SMILES: N#CC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: 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
• InChIKey: CBFXRUGJRMBDFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-cyanopiperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-cyanopiperazine-1-carboxylate
• Synonyms: tert-butyl 3-cyanopiperazine-1-carboxylate

Database IDs

• CAS Number: 859518-35-7
• MDL Number: MFCD09991479
• PubChem SID: 180669699
• PubChem CID: 53487922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29966938
• LogD (pH = 7.4): 0.3022418
• Log P: 0.3022747
• Molar Refractivity: 55.2531 cm^3
• Polarizability: 21.725042 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.912

Product Information

• Purity: 95%; 95+%