tert-butyl 8-benzyl-7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase ID: 63695
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: C1N(C(=O)OC(C)(C)C)CC2(C(=O)N(Cc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCCN(C2=O)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-20(2,3)26-19(25)23-14-8-12-21(16-23)11-7-13-22(18(21)24)15-17-9-5-4-6-10-17/h4-6,9-10H,7-8,11-16H2,1-3H3
• InChIKey: VHVMTUGLWUVVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 8-benzyl-7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC Traditional name: tert-butyl 8-benzyl-7-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• Synonyms: tert-Butyl 10-benzyl-11-oxo-4,10-diazaspiro[5.5]undecane-4-carboxylate

Database IDs

• CAS Number: 1198286-10-0
• MDL Number: MFCD12912610
• PubChem SID: 162029434
• PubChem CID: 49760085

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.211265
• LogD (pH = 7.4): 3.2112653
• Log P: 3.2112653
• Molar Refractivity: 101.515 cm^3
• Polarizability: 39.601086 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%