tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 50792
• Molecular Formular: C12H20N2O3S
• Molecular Mass: 272.3638
• Monoisotopic Mass: 272.11946351
• SMILES: C(=O)(N1CCC2(NC(=O)CS2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)SCC(=O)N2)OC(C)(C)C
• InChI: InChI=1S/C12H20N2O3S/c1-11(2,3)17-10(16)14-6-4-12(5-7-14)13-9(15)8-18-12/h4-8H2,1-3H3,(H,13,15)
• InChIKey: BETOZTCFZRPFSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate
• Synonyms: tert-Butyl 3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carboxylate

Database IDs

• MDL Number: MFCD14581670
• PubChem SID: 162055555
• PubChem CID: 50853285

CALCULATED PROPERTIES

• Acid pKa: 11.577312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1721592
• LogD (pH = 7.4): 1.1721339
• Log P: 1.1721596
• Molar Refractivity: 69.5207 cm^3
• Polarizability: 27.610718 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%