3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

• ChemBase ID: 263811
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: N1(C(=O)OC(C)(C)C)CC2CC(C(=O)O)CC(C1)C2
• Canonical SMILES: OC(=O)C1CC2CC(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-7-9-4-10(8-15)6-11(5-9)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
• InChIKey: IHFGMUIRMCCXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• Synonyms: 3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

Database IDs

• MDL Number: MFCD13806397
• PubChem SID: 164319721
• PubChem CID: 43810842

CALCULATED PROPERTIES

• Acid pKa: 3.9738877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33964628
• LogD (pH = 7.4): -1.2996417
• Log P: 1.8742137
• Molar Refractivity: 69.8124 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.224

Product Information

• Purity: 95%