2-[(tert-butoxy)carbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid

• ChemBase ID: 65316
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C12(CC(C1)C(=O)O)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2(C1)CC(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-12(7-13)4-8(5-12)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
• InChIKey: SZAAHQWPPBNUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-2-azaspiro[3.3]heptane-6-carboxylic acid
• Synonyms: 2-Azaspiro[3.3]heptane-2,6-dicarboxylic acid 2-tert-butyl ester

Database IDs

• CAS Number: 1211526-53-2
• MDL Number: MFCD17016194
• PubChem SID: 162031055
• PubChem CID: 46930466

CALCULATED PROPERTIES

• Acid pKa: 3.7892005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.558615
• LogD (pH = 7.4): -2.113297
• Log P: 1.1540118
• Molar Refractivity: 60.3829 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%