1-tert-butyl 2-(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 197383
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)C)C
• Canonical SMILES: Cc1cc(OC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C22H27NO6/c1-12-10-16-18(13(2)14(3)19(24)27-16)17(11-12)28-20(25)15-8-7-9-23(15)21(26)29-22(4,5)6/h10-11,15H,7-9H2,1-6H3/t15-/m0/s1
• InChIKey: YUADYDSCGGNUOX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(3,4,7-trimethyl-2-oxochromen-5-yl) (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164253293
• PubChem CID: 7083944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.008384
• LogD (pH = 7.4): 4.008384
• Log P: 4.008384
• Molar Refractivity: 106.777 cm^3
• Polarizability: 41.518715 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