3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate hydrobromide

• ChemBase ID: 208452
• Molecular Formular: C23H22BrNO6
• Molecular Mass: 488.32788
• Monoisotopic Mass: 487.06304943
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H]1NCCC1)cc2)c1cc2c(OCCO2)cc1.Br
• Canonical SMILES: O=C([C@@H]1CCCN1)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C.Br
• InChI: InChI=1S/C23H21NO6.BrH/c1-13-21(14-4-7-18-20(11-14)28-10-9-27-18)22(25)16-6-5-15(12-19(16)29-13)30-23(26)17-3-2-8-24-17;/h4-7,11-12,17,24H,2-3,8-10H2,1H3;1H/t17-;/m0./s1
• InChIKey: DPXMMOBAQBAVAS-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2S)-pyrrolidine-2-carboxylate hydrobromide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-oxochromen-7-yl (2S)-pyrrolidine-2-carboxylate hydrobromide

Database IDs

• PubChem SID: 164264362
• PubChem CID: 52994055

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3332188
• LogD (pH = 7.4): 2.655865
• Log P: 2.786239
• Molar Refractivity: 109.0697 cm^3
• Polarizability: 42.186596 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr
• Classification: Rare Derivatives of Natural Compounds