tert-butyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-1-carboxylate

• ChemBase ID: 797690
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)N1C(=O)c2c(C1=O)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)N1C(=O)c2c(C1=O)cccc2)OC(C)(C)C
• InChI: InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)19-10-8-12(9-11-19)20-15(21)13-6-4-5-7-14(13)16(20)22/h4-7,12H,8-11H2,1-3H3
• InChIKey: LGBJBNFDEVHLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(1,3-dioxoisoindol-2-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(1,3-dioxoisoindolin-2-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 412357-32-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8440504
• LogD (pH = 7.4): 1.8440504
• Log P: 1.8440504
• Molar Refractivity: 89.363 cm^3
• Polarizability: 33.760582 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%