2-{8-[(tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid

• ChemBase ID: 286067
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C(=O)(N1C2CC(CC1CC2)CC(=O)O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1CC2CCC(C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-10-4-5-11(15)7-9(6-10)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
• InChIKey: HMKCWYNKAMRVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
• IUPAC Traditional name: [8-(tert-butoxycarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
• Synonyms: 2-{8-[(tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid

Database IDs

• MDL Number: MFCD21602700
• PubChem SID: 180671598
• PubChem CID: 70224725

CALCULATED PROPERTIES

• Acid pKa: 4.018903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38601646
• LogD (pH = 7.4): -1.270769
• Log P: 1.8773583
• Molar Refractivity: 69.5269 cm^3
• Polarizability: 27.52776 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%