2-{[(tert-butoxy)carbonyl]amino}-4-fluorobenzoic acid

• ChemBase ID: 38777
• Molecular Formular: C12H14FNO4
• Molecular Mass: 255.2422632
• Monoisotopic Mass: 255.09068615
• SMILES: c1(ccc(cc1NC(=O)OC(C)(C)C)F)C(=O)O
• Canonical SMILES: O=C(Nc1cc(F)ccc1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H14FNO4/c1-12(2,3)18-11(17)14-9-6-7(13)4-5-8(9)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)
• InChIKey: WDQLOJRKJMUXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-4-fluorobenzoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-4-fluorobenzoic acid
• Synonyms: Boc-2-amino-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD02682188
• PubChem SID: 161002084
• PubChem CID: 40429664

CALCULATED PROPERTIES

• Acid pKa: 3.355832
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5547452
• LogD (pH = 7.4): -0.72917265
• Log P: 2.6844919
• Molar Refractivity: 63.8228 cm^3
• Polarizability: 23.560732 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false