tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate

• ChemBase ID: 51380
• Molecular Formular: C11H19N3O2
• Molecular Mass: 225.28746
• Monoisotopic Mass: 225.14772686
• SMILES: C(=O)(N1CCC(C#N)(CC1)N)OC(C)(C)C
• Canonical SMILES: N#CC1(N)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19N3O2/c1-10(2,3)16-9(15)14-6-4-11(13,8-12)5-7-14/h4-7,13H2,1-3H3
• InChIKey: ZDAOYEIIJSEFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-amino-4-cyanopiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-amino-4-cyanotetrahydro-1(2H)-pyridinecarboxylate; tert-Butyl 4-amino-4-cyanopiperidine-1-carboxylate; 4-Amino-4-cyanopiperidine, N1-BOC protected 95+%

Database IDs

• CAS Number: 331281-25-5
• MDL Number: MFCD08234564
• PubChem SID: 162056143
• PubChem CID: 22091429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0021582
• LogD (pH = 7.4): 0.010239119
• Log P: 0.06557171
• Molar Refractivity: 60.174 cm^3
• Polarizability: 23.55764 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%