methyl (2Z)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 163177
• Molecular Formular: C17H22FNO6
• Molecular Mass: 355.3580832
• Monoisotopic Mass: 355.14311565
• SMILES: c1(c(cc(c(c1)/C=C(\NC(=O)OC(C)(C)C)/C(=O)OC)F)OC)OC
• Canonical SMILES: COC(=O)/C(=C/c1cc(OC)c(cc1F)OC)/NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22FNO6/c1-17(2,3)25-16(21)19-12(15(20)24-6)7-10-8-13(22-4)14(23-5)9-11(10)18/h7-9H,1-6H3,(H,19,21)/b12-7-
• InChIKey: WWHSTYSOUUZDEM-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2Z)-2-{[(tert-butoxy)carbonyl]amino}-3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2Z)-2-[(tert-butoxycarbonyl)amino]-3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoate
• Synonyms: 2-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-(2-fluoro-4,5-dimethoxyphenyl)-2-Propenoic Acid Methyl Ester; 2-[(tert-Butoxycarbonyl)amino]-3-(2-fluoro-4,5-dimethoxyphenyl)-2-propanoic Acid Methyl Ester

Database IDs

• CAS Number: 853759-47-4
• PubChem SID: 162257312
• PubChem CID: 11233562

CALCULATED PROPERTIES

• Acid pKa: 11.235931
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6789312
• LogD (pH = 7.4): 2.6788757
• Log P: 2.678932
• Molar Refractivity: 89.4697 cm^3
• Polarizability: 34.22874 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B690255

Intermediate in the preparation of fluoro-labelled L-DOPA.