tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate

• ChemBase ID: 65239
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: C12(CCNCC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCNCC2)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h15H,4-11H2,1-3H3
• InChIKey: YLKHACHFJMCIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
• IUPAC Traditional name: tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
• Synonyms: 3,9-Diazaspiro[5.5]undecane-3-carboxylic acid tert-butyl ester; tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate; 3-Boc-3,9-Diazaspiro[5.5]undecane

Database IDs

• CAS Number: 189333-51-5; 173405-78-2
• MDL Number: MFCD05861627
• PubChem SID: 162030978
• PubChem CID: 15296367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.843141
• LogD (pH = 7.4): -1.3699429
• Log P: 1.3878027
• Molar Refractivity: 72.0844 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: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%