1-tert-butyl 2-(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 192628
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: C(=O)(N1[C@@H](C(=O)Oc2cc3c(c(cc(=O)o3)C)cc2CC)CCC1)OC(C)(C)C
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27NO6/c1-6-14-11-15-13(2)10-19(24)27-18(15)12-17(14)28-20(25)16-8-7-9-23(16)21(26)29-22(3,4)5/h10-12,16H,6-9H2,1-5H3/t16-/m1/s1
• InChIKey: PEKSTCSHJJNYQZ-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(6-ethyl-4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164248538
• PubChem CID: 982192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0574026
• LogD (pH = 7.4): 4.0574026
• Log P: 4.0574026
• Molar Refractivity: 107.0209 cm^3
• Polarizability: 41.516666 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds