tert-butyl 7-benzyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

• ChemBase ID: 61614
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: C1N(CC21CCN(CC2)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CCN(CC2)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O2/c1-18(2,3)23-17(22)21-14-19(15-21)9-11-20(12-10-19)13-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
• InChIKey: MTPQMAJDIOUCHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-benzyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
• IUPAC Traditional name: tert-butyl 7-benzyl-2,7-diazaspiro[3.5]nonane-2-carboxylate
• Synonyms: N-Boc-7-Benzyl-2,7-diazaspiro[3.5]nonane; tert-Butyl 7-benzyl-2,7-diazaspiro[3.5]nonane-2-carboxylate

Database IDs

• CAS Number: 929301-99-5
• MDL Number: MFCD11111843
• PubChem SID: 162027355
• PubChem CID: 45790087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.37428656
• LogD (pH = 7.4): 1.1102203
• Log P: 2.9180014
• Molar Refractivity: 92.4817 cm^3
• Polarizability: 36.237663 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >91%; 95+%