tert-butyl N-[4-(2-cyanoacetyl)-6-fluoropyridin-3-yl]carbamate

• ChemBase ID: 795937
• Molecular Formular: C13H14FN3O3
• Molecular Mass: 279.2669632
• Monoisotopic Mass: 279.10191954
• SMILES: N(C(=O)OC(C)(C)C)c1cnc(cc1C(=O)CC#N)F
• Canonical SMILES: N#CCC(=O)c1cc(F)ncc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H14FN3O3/c1-13(2,3)20-12(19)17-9-7-16-11(14)6-8(9)10(18)4-5-15/h6-7H,4H2,1-3H3,(H,17,19)
• InChIKey: CEUDEXVPPXNAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(2-cyanoacetyl)-6-fluoropyridin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(2-cyanoacetyl)-6-fluoropyridin-3-yl]carbamate
• Synonyms: tert-butyl 4-(2-cyanoacetyl)-6-fluoropyridin-3-ylcarbamate

Database IDs

• CAS Number: 305371-16-8

CALCULATED PROPERTIES

• Acid pKa: 11.704275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7109917
• LogD (pH = 7.4): 1.7109711
• Log P: 1.710992
• Molar Refractivity: 71.1506 cm^3
• Polarizability: 25.76833 Å^3
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%