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

• ChemBase ID: 196261
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: C(=O)(N1[C@H](C(=O)Oc2cc3oc(=O)ccc3cc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)Oc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C19H21NO6/c1-19(2,3)26-18(23)20-10-4-5-14(20)17(22)24-13-8-6-12-7-9-16(21)25-15(12)11-13/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1
• InChIKey: HKODXSKESYKZDO-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252171
• PubChem CID: 7299842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.800018
• LogD (pH = 7.4): 2.800018
• Log P: 2.800018
• Molar Refractivity: 93.0967 cm^3
• Polarizability: 36.09371 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