1-tert-butyl 2-(4,8-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 196194
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C21H25NO6/c1-12-11-17(23)27-18-13(2)16(9-8-14(12)18)26-19(24)15-7-6-10-22(15)20(25)28-21(3,4)5/h8-9,11,15H,6-7,10H2,1-5H3/t15-/m0/s1
• InChIKey: POKWCPFWSMCHFH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(4,8-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(4,8-dimethyl-2-oxochromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164252104
• PubChem CID: 7083677

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: 39.68519 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