tert-butyl 2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 65228
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C12(CNCC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNCC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-8-5-13(6-9-15)4-7-14-10-13/h14H,4-10H2,1-3H3
• InChIKey: MGHFVXFMQGQAKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 2,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: 2,8-Diazaspiro[4.5]decane-8-carboxylic acid tert-butyl ester; 8-Boc-2,8-Diazaspiro[4.5]decane; tert-butyl 2,8-diazaspiro[4.5]decane-8-carboxylate

Database IDs

• CAS Number: 236406-39-6
• MDL Number: MFCD09608078
• PubChem SID: 162030967
• PubChem CID: 23282900

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1404605
• LogD (pH = 7.4): -1.9834101
• Log P: 1.0991415
• Molar Refractivity: 67.3294 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.881

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%