4-ethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 197921
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO6/c1-5-11-8-15(20)24-14-9-12(6-7-13(11)14)23-16(21)10-19-17(22)25-18(2,3)4/h6-9H,5,10H2,1-4H3,(H,19,22)
• InChIKey: QVDKANKUPQBFAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-ethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164253831
• PubChem CID: 1801925

CALCULATED PROPERTIES

• Acid pKa: 12.861883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7025514
• LogD (pH = 7.4): 2.7025502
• Log P: 2.7025514
• Molar Refractivity: 89.7967 cm^3
• Polarizability: 34.976635 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds