1-tert-butyl 2-(4-butyl-6-chloro-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 196275
• Molecular Formular: C23H28ClNO6
• Molecular Mass: 449.92452
• Monoisotopic Mass: 449.1605153
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3c(c(cc(=O)o3)CCCC)cc2Cl)CCC1)OC(C)(C)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H28ClNO6/c1-5-6-8-14-11-20(26)29-18-13-19(16(24)12-15(14)18)30-21(27)17-9-7-10-25(17)22(28)31-23(2,3)4/h11-13,17H,5-10H2,1-4H3/t17-/m0/s1
• InChIKey: TYUTUABMUHOAQV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252185
• PubChem CID: 16398748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0371633
• LogD (pH = 7.4): 5.0371633
• Log P: 5.0371633
• Molar Refractivity: 115.9865 cm^3
• Polarizability: 45.354656 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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