8-{[(tert-butoxy)carbonyl]amino}cyclooct-4-ene-1-carboxylic acid

• ChemBase ID: 804797
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C1(CCC=CCCC1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC=CCCC1C(=O)O
• InChI: InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h4-5,10-11H,6-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: GYKQFUNUXXJHMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(tert-butoxy)carbonyl]amino}cyclooct-4-ene-1-carboxylic acid
• IUPAC Traditional name: 8-[(tert-butoxycarbonyl)amino]cyclooct-4-ene-1-carboxylic acid
• Synonyms: CIS-8-TERT-BUTOXYCARBONYLAMINO-CYCLOOCT-4-ENECARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.582813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6060399
• LogD (pH = 7.4): -0.16908084
• Log P: 2.5717766
• Molar Refractivity: 72.2105 cm^3
• Polarizability: 27.99521 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%