1-tert-butyl 2-(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 196755
• Molecular Formular: C21H24ClNO6
• Molecular Mass: 421.87136
• Monoisotopic Mass: 421.12921517
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3c(c(c(c(=O)o3)C)C)cc2Cl)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1cc2oc(=O)c(c(c2cc1Cl)C)C
• InChI: InChI=1S/C21H24ClNO6/c1-11-12(2)18(24)27-16-10-17(14(22)9-13(11)16)28-19(25)15-7-6-8-23(15)20(26)29-21(3,4)5/h9-10,15H,6-8H2,1-5H3/t15-/m0/s1
• InChIKey: ANOYEEGTGZEDQS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-(6-chloro-3,4-dimethyl-2-oxochromen-7-yl) (2S)-pyrrolidine-1,2-dicarboxylate

Database IDs

• PubChem SID: 164252665
• PubChem CID: 7083807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0990076
• LogD (pH = 7.4): 4.0990076
• Log P: 4.0990076
• Molar Refractivity: 106.5406 cm^3
• Polarizability: 41.693634 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