2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-pyrrolidine-2-carboxylate hydrochloride

• ChemBase ID: 182388
• Molecular Formular: C21H20ClNO5
• Molecular Mass: 401.8402
• Monoisotopic Mass: 401.10300043
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@@H]1NCCC1)cc2)Oc1ccccc1.Cl
• Canonical SMILES: O=C([C@H]1CCCN1)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C.Cl
• InChI: InChI=1S/C21H19NO5.ClH/c1-13-20(26-14-6-3-2-4-7-14)19(23)16-10-9-15(12-18(16)25-13)27-21(24)17-8-5-11-22-17;/h2-4,6-7,9-10,12,17,22H,5,8,11H2,1H3;1H/t17-;/m1./s1
• InChIKey: GXKWPPAGIJCPTK-UNTBIKODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-pyrrolidine-2-carboxylate hydrochloride
• IUPAC Traditional name: 2-methyl-4-oxo-3-phenoxychromen-7-yl (2R)-pyrrolidine-2-carboxylate hydrochloride

Database IDs

• PubChem SID: 164238298
• PubChem CID: 52993243

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7134771
• LogD (pH = 7.4): 3.0328832
• Log P: 3.1620467
• Molar Refractivity: 99.8875 cm^3
• Polarizability: 38.471943 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds