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

• ChemBase ID: 196749
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3oc(=O)cc(c3cc2)CCC)CCC1)OC(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H27NO6/c1-5-7-14-12-19(24)28-18-13-15(9-10-16(14)18)27-20(25)17-8-6-11-23(17)21(26)29-22(2,3)4/h9-10,12-13,17H,5-8,11H2,1-4H3/t17-/m0/s1
• InChIKey: UDNLNKHMJFMYLU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252659
• PubChem CID: 7083806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.98855
• LogD (pH = 7.4): 3.98855
• Log P: 3.98855
• Molar Refractivity: 106.5807 cm^3
• Polarizability: 41.591396 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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