(5E)-5-[(2-{[(tert-butoxy)carbonyl]amino}ethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid

• ChemBase ID: 162583
• Molecular Formular: C19H25F3N2O5
• Molecular Mass: 418.4074096
• Monoisotopic Mass: 418.17155657
• SMILES: c1cc(ccc1/C(=N/OCCNC(=O)OC(C)(C)C)/CCCC(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)CCC/C(=N\OCCNC(=O)OC(C)(C)C)/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O5/c1-18(2,3)29-17(27)23-11-12-28-24-15(5-4-6-16(25)26)13-7-9-14(10-8-13)19(20,21)22/h7-10H,4-6,11-12H2,1-3H3,(H,23,27)(H,25,26)/b24-15+
• InChIKey: JACBIZCIQLDEBU-BUVRLJJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(2-{[(tert-butoxy)carbonyl]amino}ethoxy)imino]-5-[4-(trifluoromethyl)phenyl]pentanoic acid
• IUPAC Traditional name: (5E)-5-({2-[(tert-butoxycarbonyl)amino]ethoxy}imino)-5-[4-(trifluoromethyl)phenyl]pentanoic acid
• Synonyms: (E)-δ-[(2-tert-Butyloxycarbonylaminoethoxy)imino]-4-(trifluoromethyl)benzenepentanoic Acid; N-Boc Fluvoxamine Acid

Database IDs

• CAS Number: 1159977-14-6
• PubChem SID: 162256718
• PubChem CID: 46780870

CALCULATED PROPERTIES

• Acid pKa: 4.0453825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.279893
• LogD (pH = 7.4): 0.61934716
• Log P: 3.5751905
• Molar Refractivity: 99.0556 cm^3
• Polarizability: 37.506855 Å^3
• Polar Surface Area: 97.22 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - B655920

Protected Fluvoxamine Acid