tert-butyl 8-benzyl-2,8-diazaspiro[4.5]decane-2-carboxylate

• ChemBase ID: 41433
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(N1CC2(CC1)CCN(Cc1ccccc1)CC2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(C1)CCN(CC2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)22-14-11-20(16-22)9-12-21(13-10-20)15-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3
• InChIKey: XXPJRAVPVRZQPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-benzyl-2,8-diazaspiro[4.5]decane-2-carboxylate
• IUPAC Traditional name: tert-butyl 8-benzyl-2,8-diazaspiro[4.5]decane-2-carboxylate
• Synonyms: tert-Butyl 8-benzyl-2,8-diazaspiro[4.5]decane-2-carboxylate

Database IDs

• CAS Number: 336191-16-3
• MDL Number: MFCD12400945
• PubChem SID: 162046196
• PubChem CID: 45588211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.09657578
• LogD (pH = 7.4): 1.3706495
• Log P: 3.2066627
• Molar Refractivity: 97.2367 cm^3
• Polarizability: 38.081173 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%