3-[(tert-butoxy)carbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid

• ChemBase ID: 65237
• Molecular Formular: C16H27NO4
• Molecular Mass: 297.38988
• Monoisotopic Mass: 297.19400835
• SMILES: C12(CCC(CC1)C(=O)O)CCN(CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(CC2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H27NO4/c1-15(2,3)21-14(20)17-10-8-16(9-11-17)6-4-12(5-7-16)13(18)19/h12H,4-11H2,1-3H3,(H,18,19)
• InChIKey: ZDWMIWSOZZMELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]-3-azaspiro[5.5]undecane-9-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)-3-azaspiro[5.5]undecane-9-carboxylic acid
• Synonyms: 3-Azaspiro[5.5]undecane-3,9-dicarboxylic acid 3-(tert-butyl) ester

Database IDs

• CAS Number: 170228-81-6
• MDL Number: MFCD11042915
• PubChem SID: 162030976
• PubChem CID: 15228705

CALCULATED PROPERTIES

• Acid pKa: 4.335137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.428741
• LogD (pH = 7.4): -0.31666368
• Log P: 2.6204715
• Molar Refractivity: 79.0949 cm^3
• Polarizability: 31.190958 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%