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

• ChemBase ID: 197234
• Molecular Formular: C22H26ClNO6
• Molecular Mass: 435.89794
• Monoisotopic Mass: 435.14486524
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3c(c(cc(=O)o3)CCC)cc2Cl)CCC1)OC(C)(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H26ClNO6/c1-5-7-13-10-19(25)28-17-12-18(15(23)11-14(13)17)29-20(26)16-8-6-9-24(16)21(27)30-22(2,3)4/h10-12,16H,5-9H2,1-4H3/t16-/m0/s1
• InChIKey: ZMFJDMUPUVQCHU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253144
• PubChem CID: 16398931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5925946
• LogD (pH = 7.4): 4.5925946
• Log P: 4.5925946
• Molar Refractivity: 111.3855 cm^3
• Polarizability: 43.523613 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