methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

• ChemBase ID: 249927
• Molecular Formular: C17H15FN2O5
• Molecular Mass: 346.3098032
• Monoisotopic Mass: 346.09649981
• SMILES: C1(=C(OC(=C([C@@H]1c1ccc(cc1)F)C#N)N)CC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(CC(=O)OC)OC(=C([C@@H]1c1ccc(cc1)F)C#N)N
• InChI: InChI=1S/C17H15FN2O5/c1-23-13(21)7-12-15(17(22)24-2)14(11(8-19)16(20)25-12)9-3-5-10(18)6-4-9/h3-6,14H,7,20H2,1-2H3/t14-/m0/s1
• InChIKey: GYUMIZSTRSSNSY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
• Synonyms: methyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate

Database IDs

• MDL Number: MFCD01605388
• PubChem SID: 164305837
• PubChem CID: 3156394

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2534937
• LogD (pH = 7.4): 1.2536693
• Log P: 1.2536715
• Molar Refractivity: 95.5071 cm^3
• Polarizability: 32.386124 Å^3
• Polar Surface Area: 111.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%