tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate

• ChemBase ID: 291867
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: O=C(N1CCC2(C1)CC(O)C2)OC(C)(C)C
• Canonical SMILES: OC1CC2(C1)CCN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-5-4-12(8-13)6-9(14)7-12/h9,14H,4-8H2,1-3H3
• InChIKey: KAVBYCOMZDNOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate
• IUPAC Traditional name: tert-butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate
• Synonyms: tert-Butyl 2-hydroxy-6-azaspiro[3.4]octane-6-carboxylate

Database IDs

• CAS Number: 1239319-91-5
• MDL Number: MFCD18073249
• PubChem SID: 180677398
• PubChem CID: 69669842

CALCULATED PROPERTIES

• Acid pKa: 15.500924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83321
• LogD (pH = 7.4): 0.83321
• Log P: 0.83321
• Molar Refractivity: 60.5675 cm^3
• Polarizability: 23.921995 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 98%