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

• ChemBase ID: 183352
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: o1c2cc(OC(=O)CNC(=O)OC(C)(C)C)ccc2ccc1=O
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H17NO6/c1-16(2,3)23-15(20)17-9-14(19)21-11-6-4-10-5-7-13(18)22-12(10)8-11/h4-8H,9H2,1-3H3,(H,17,20)
• InChIKey: CTOXOPHDLLAXTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239262
• PubChem CID: 1581140

CALCULATED PROPERTIES

• Acid pKa: 12.860263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9585881
• LogD (pH = 7.4): 1.9585868
• Log P: 1.9585881
• Molar Refractivity: 80.9137 cm^3
• Polarizability: 31.318195 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds