tert-butyl 2-thia-6-azaspiro[3.3]heptane-6-carboxylate

• ChemBase ID: 65340
• Molecular Formular: C10H17NO2S
• Molecular Mass: 215.31248
• Monoisotopic Mass: 215.09799979
• SMILES: C1C2(CS1)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CSC2)OC(C)(C)C
• InChI: InChI=1S/C10H17NO2S/c1-9(2,3)13-8(12)11-4-10(5-11)6-14-7-10/h4-7H2,1-3H3
• InChIKey: LTBYDCPCBXIEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-thia-6-azaspiro[3.3]heptane-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-thia-6-azaspiro[3.3]heptane-6-carboxylate
• Synonyms: 6-Thia-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1272412-70-0
• MDL Number: MFCD18782892
• PubChem SID: 162031079
• PubChem CID: 56962141

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4420599
• LogD (pH = 7.4): 1.4420599
• Log P: 1.4420599
• Molar Refractivity: 57.3611 cm^3
• Polarizability: 22.669922 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false