1-tert-butyl 2-(4,7-dimethyl-2-oxo-2H-chromen-5-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 197722
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: C(=O)(N1[C@H](C(=O)Oc2c3c(cc(=O)oc3cc(c2)C)C)CCC1)OC(C)(C)C
• Canonical SMILES: Cc1cc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C21H25NO6/c1-12-9-15-18(13(2)11-17(23)26-15)16(10-12)27-19(24)14-7-6-8-22(14)20(25)28-21(3,4)5/h9-11,14H,6-8H2,1-5H3/t14-/m0/s1
• InChIKey: NRHSOZXQJXONIV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(4,7-dimethyl-2-oxo-2H-chromen-5-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(4,7-dimethyl-2-oxochromen-5-yl) (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164253632
• PubChem CID: 7084060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.612834
• LogD (pH = 7.4): 3.612834
• Log P: 3.612834
• Molar Refractivity: 102.4199 cm^3
• Polarizability: 39.68525 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds