2-(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl) 1-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 196033
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@H]1N(C(=O)OC(C)(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-17-20-13-12-19(16-23(20)33-24(29)21(17)15-18-9-6-5-7-10-18)32-25(30)22-11-8-14-28(22)26(31)34-27(2,3)4/h5-7,9-10,12-13,16,22H,8,11,14-15H2,1-4H3/t22-/m0/s1
• InChIKey: UTZPEQTYNWOGEP-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251943
• PubChem CID: 16398707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0733356
• LogD (pH = 7.4): 5.0733356
• Log P: 5.0733356
• Molar Refractivity: 126.4318 cm^3
• Polarizability: 49.31475 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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