(2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide

• ChemBase ID: 798506
• Molecular Formular: C12H10FN3O4
• Molecular Mass: 279.2239032
• Monoisotopic Mass: 279.06553404
• SMILES: c1(ccc2O[C@@H](C[C@@]3(c2c1)NC(=O)NC3=O)C(=O)N)F
• Canonical SMILES: O=C1NC(=O)[C@]2(N1)C[C@H](Oc1c2cc(F)cc1)C(=O)N
• InChI: InChI=1S/C12H10FN3O4/c13-5-1-2-7-6(3-5)12(4-8(20-7)9(14)17)10(18)15-11(19)16-12/h1-3,8H,4H2,(H2,14,17)(H2,15,16,18,19)/t8-,12-/m0/s1
• InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide
• IUPAC Traditional name: (2S,4S)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro[1-benzopyran-4,4'-imidazolidine]-2-carboxamide
• Synonyms: (2s,4s)-6-fluoro-2',5'-dioxo-2,3-dihydrospiro(chromene-4,4'-imidazolidine)-2-carboxamide

Database IDs

• CAS Number: 136087-85-9

CALCULATED PROPERTIES

• Acid pKa: 8.276761
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.68208796
• LogD (pH = 7.4): -0.7348713
• Log P: -0.6813707
• Molar Refractivity: 62.5968 cm^3
• Polarizability: 24.154871 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%