tert-butyl 1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 172927
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1c(cc2c(c1)c(cc(=O)o2)CC(=O)N1CCCC1C(=O)OC(C)(C)C)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCCC1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO6/c1-21(2,3)28-20(25)16-6-5-9-22(16)18(23)10-13-11-19(24)27-17-12-14(26-4)7-8-15(13)17/h7-8,11-12,16H,5-6,9-10H2,1-4H3
• InChIKey: YHXXQXSTSPQMGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-[2-(7-methoxy-2-oxo-2H-chromen-4-yl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: tert-butyl 1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: 1-[(7-Methoxy-2-oxo-2H-1-benzopyran-4-yl)acetyl]-L-proline tert-Butyl Ester; 7-Methoxycoumarin-4-Acetyl-L-proline tert-Butyl Ester

Database IDs

• PubChem SID: 164228837
• PubChem CID: 57366023

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9854101
• LogD (pH = 7.4): 1.9854101
• Log P: 1.9854101
• Molar Refractivity: 102.1214 cm^3
• Polarizability: 39.76289 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Dimethylformamide
• Apperance: Slightly-Yellow Solid

DETAILS

Toronto Research Chemicals - M262360

A fluorescent substrate derivative.

REFERENCES

• Knight, C.G., et al.: FEBS, 296 (3)
• 263-266 (1992)