tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 65227
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: C12(NCCC1)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCCN2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-12(2,3)17-11(16)15-9-6-13(7-10-15)5-4-8-14-13/h14H,4-10H2,1-3H3
• InChIKey: UZPDXRXHTUSGLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 1,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: 1,8-Diazaspiro[4.5]decane-8-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 937729-06-1
• MDL Number: MFCD11501187
• PubChem SID: 162030966
• PubChem CID: 25212666

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1773765
• LogD (pH = 7.4): -2.1049635
• Log P: 1.0636389
• Molar Refractivity: 67.2755 cm^3
• Polarizability: 26.645468 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%