tert-butyl 4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate

• ChemBase ID: 60588
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C12(CC(CCO1)O)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: OC1CCOC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-7-5-14(6-8-15)10-11(16)4-9-18-14/h11,16H,4-10H2,1-3H3
• InChIKey: AFBZDBVIWMIHPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
• Synonyms: tert-Butyl 4-hydroxy-1-oxa-9-azaspiro-[5.5]undecane-9-carboxylate

Database IDs

• MDL Number: MFCD19103494
• PubChem SID: 162026329
• PubChem CID: 21955145

CALCULATED PROPERTIES

• Acid pKa: 15.0931225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.293329
• LogD (pH = 7.4): 0.29332897
• Log P: 0.293329
• Molar Refractivity: 71.7779 cm^3
• Polarizability: 28.312378 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false