4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase ID: 181882
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)CNC(=O)OC(C)(C)C)cc3)CCC2
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H21NO6/c1-19(2,3)26-18(23)20-10-16(21)24-11-7-8-13-12-5-4-6-14(12)17(22)25-15(13)9-11/h7-9H,4-6,10H2,1-3H3,(H,20,23)
• InChIKey: MJYMGDQLUGRNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
• IUPAC Traditional name: 4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate

Database IDs

• PubChem SID: 164237792
• PubChem CID: 3800129

CALCULATED PROPERTIES

• Log P: 2.634376
• Molar Refractivity: 92.3516 cm^3
• Polarizability: 36.092487 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.799575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.634376
• LogD (pH = 7.4): 2.6343744

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds