1-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid

• ChemBase ID: 79825
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: N(C1(CCCCCCC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCCCCCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-13(2,3)19-12(18)15-14(11(16)17)9-7-5-4-6-8-10-14/h4-10H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: ZQWWOQXTYXFBKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid
• IUPAC Traditional name: 1-[(tert-butoxycarbonyl)amino]cyclooctane-1-carboxylic acid
• Synonyms: 1-Aminocyclooctanecarboxylic acid, N-BOC protected

Database IDs

• MDL Number: MFCD03426131
• PubChem SID: 162044588
• PubChem CID: 1512493

CALCULATED PROPERTIES

• Acid pKa: 4.1689615
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9130733
• LogD (pH = 7.4): 0.20684311
• Log P: 3.2611768
• Molar Refractivity: 71.1324 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant