tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate

• ChemBase ID: 66054
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C1CC2(N(CC1)C(=O)OC(C)(C)C)CCN(CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1CCCCC21CCN(CC2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)23-14-8-7-11-21(23)12-15-22(16-13-21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
• InChIKey: SZNJCDSUYKNZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
• IUPAC Traditional name: tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate
• Synonyms: tert-butyl 9-benzyl-1,9-diazaspiro[5.5]undecane-1-carboxylate; tert-Butyl 9-benzyl-1,9-diazaspiro-[5.5]undecane-1-carboxylate

Database IDs

• MDL Number: MFCD22126129
• PubChem SID: 162031793
• PubChem CID: 66545135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.61509126
• LogD (pH = 7.4): 2.3303206
• Log P: 3.6157286
• Molar Refractivity: 101.7838 cm^3
• Polarizability: 39.924984 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%