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

• ChemBase ID: 65289
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C12(CC(C1)O)CN(C2)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CC2(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-6-11(7-12)4-8(13)5-11/h8,13H,4-7H2,1-3H3
• InChIKey: UMXXHZDEAZUQKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
• IUPAC Traditional name: tert-butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate
• Synonyms: 6-Hydroxy-2-azaspiro[3.3]heptane-2-carboxylic acid tert-butyl ester; tert-Butyl 6-hydroxy-2-azaspiro[3.3]heptane-2-carboxylate

Database IDs

• CAS Number: 1147557-97-8
• MDL Number: MFCD15071431
• PubChem SID: 162031028
• PubChem CID: 52987765

CALCULATED PROPERTIES

• Acid pKa: 15.49635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.54454875
• LogD (pH = 7.4): 0.54454875
• Log P: 0.54454875
• Molar Refractivity: 55.8125 cm^3
• Polarizability: 22.089521 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%