2-{[(tert-butoxy)carbonyl]amino}-6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 811988
• Molecular Formular: C16H20FNO4
• Molecular Mass: 309.3327032
• Monoisotopic Mass: 309.13763635
• SMILES: c1cc2c(cc1F)CCC(C2)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCc2c(C1)ccc(c2)F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H20FNO4/c1-15(2,3)22-14(21)18-16(13(19)20)7-6-10-8-12(17)5-4-11(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: QTPFJKVDNRZFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-6-fluoro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-6-fluoro-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-(BOC-AMINO)-6-FLUORO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 885274-13-5

CALCULATED PROPERTIES

• Acid pKa: 3.8069017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5772996
• LogD (pH = 7.4): 0.013629299
• Log P: 3.2728295
• Molar Refractivity: 78.081 cm^3
• Polarizability: 30.177504 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%