tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate

• ChemBase ID: 288799
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: CC(C)(C)OC(=O)N1CCNCC21CC2
• Canonical SMILES: O=C(N1CCNCC21CC2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-7-6-12-8-11(13)4-5-11/h12H,4-8H2,1-3H3
• InChIKey: XNLYPHAMXHERHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate
• IUPAC Traditional name: tert-butyl 4,7-diazaspiro[2.5]octane-4-carboxylate
• Synonyms: 4-Boc-4,7-diazaspiro[2.5]octane; 4,7-DIAZA-SPIRO[2.5]OCTANE-4-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 674792-08-6
• MDL Number: MFCD08685932
• PubChem SID: 180674330
• PubChem CID: 51358567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4593625
• LogD (pH = 7.4): 0.27164423
• Log P: 0.9437195
• Molar Refractivity: 57.5447 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%