1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinoline-7-carboxylic acid

• ChemBase ID: 799374
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: c1(cc2c(cc1)CCCN2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCCc2c1cc(cc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-8-4-5-10-6-7-11(13(17)18)9-12(10)16/h6-7,9H,4-5,8H2,1-3H3,(H,17,18)
• InChIKey: AGDKRKMKUIPRLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroquinoline-7-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3,4-dihydro-2H-quinoline-7-carboxylic acid
• Synonyms: 1-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroquinoline-7-carboxylic acid

Database IDs

• CAS Number: 928772-51-4

CALCULATED PROPERTIES

• Acid pKa: 3.899881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2845004
• LogD (pH = 7.4): -0.32334104
• Log P: 2.8903131
• Molar Refractivity: 74.6329 cm^3
• Polarizability: 28.569918 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%