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

• ChemBase ID: 112931
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: C(=O)(N1CCC2(N(Cc3ccccc3)CCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCCN2Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-20(2,3)25-19(24)22-15-12-21(13-16-22)11-7-8-14-23(21)17-18-9-5-4-6-10-18/h4-6,9-10H,7-8,11-17H2,1-3H3
• InChIKey: JVOCUYAQMDVMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1100748-67-1
• MDL Number: MFCD13184378
• PubChem SID: 162097580
• PubChem CID: 25216346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22084832
• LogD (pH = 7.4): 1.4746907
• Log P: 3.6157286
• Molar Refractivity: 101.7838 cm^3
• Polarizability: 39.92498 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: LMS °C

Product Information

• Purity: >97%