7-[(tert-butoxy)carbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid

• ChemBase ID: 65280
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)CC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-6-4-14(5-7-15)8-10(9-14)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)
• InChIKey: ASNXCLBPISBIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(tert-butoxy)carbonyl]-7-azaspiro[3.5]nonane-2-carboxylic acid
• IUPAC Traditional name: 7-(tert-butoxycarbonyl)-7-azaspiro[3.5]nonane-2-carboxylic acid
• Synonyms: 7-(tert-Butoxycarbonyl)-7-azaspiro-[3.5]nonane-2-carboxylic acid

Database IDs

• CAS Number: 873924-12-0
• MDL Number: MFCD12198556
• PubChem SID: 162031019
• PubChem CID: 53488162

CALCULATED PROPERTIES

• Acid pKa: 4.1133027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3302806
• LogD (pH = 7.4): -1.3591955
• Log P: 1.7313342
• Molar Refractivity: 69.8929 cm^3
• Polarizability: 27.52776 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: 96%