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

• ChemBase ID: 51490
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C(=O)(N1CCC2(NCCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCCN2)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-10-7-14(8-11-16)6-4-5-9-15-14/h15H,4-11H2,1-3H3
• InChIKey: FYXOOJBRPNJJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate
• Synonyms: tert-Butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate; 1,9-Diazaspiro[5.5]undecane, N9-BOC protected; tert-Butyl 1,9-diazaspiro[5.5]undecane-9-carboxylate

Database IDs

• CAS Number: 1031927-14-6
• MDL Number: MFCD09998745
• PubChem SID: 162056253
• PubChem CID: 25216345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7252337
• LogD (pH = 7.4): -1.3216019
• Log P: 1.5082077
• Molar Refractivity: 71.8765 cm^3
• Polarizability: 28.48516 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%