tert-butyl 1,1-dioxo-1$l^{6}-thia-6-azaspiro[3.3]heptane-6-carboxylate

• ChemBase ID: 65341
• Molecular Formular: C10H17NO4S
• Molecular Mass: 247.31128
• Monoisotopic Mass: 247.08782903
• SMILES: C1C2(S(=O)(=O)C1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CCS2(=O)=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4S/c1-9(2,3)15-8(12)11-6-10(7-11)4-5-16(10,13)14/h4-7H2,1-3H3
• InChIKey: UPDSKGRMNPTITH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1,1-dioxo-1$l^{6}-thia-6-azaspiro[3.3]heptane-6-carboxylate
• IUPAC Traditional name: tert-butyl 1,1-dioxo-1$l^{6}-thia-6-azaspiro[3.3]heptane-6-carboxylate
• Synonyms: 1,1-Dioxo-1-thia-6-azaspiro[3.3]heptane-6-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1223573-25-8
• MDL Number: MFCD18839238
• PubChem SID: 162031080
• PubChem CID: 56962147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07297959
• LogD (pH = 7.4): -0.07297959
• Log P: -0.07297959
• Molar Refractivity: 58.4077 cm^3
• Polarizability: 23.876513 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%