tert-butyl 4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate

• ChemBase ID: 54096
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: O=C1N(C(=O)c2c1cccc2)CCCN1CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCCN1C(=O)c2c(C1=O)cccc2)OC(C)(C)C
• InChI: InChI=1S/C20H27N3O4/c1-20(2,3)27-19(26)22-13-11-21(12-14-22)9-6-10-23-17(24)15-7-4-5-8-16(15)18(23)25/h4-5,7-8H,6,9-14H2,1-3H3
• InChIKey: QMHODGIAXJQWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazine-1-carboxylate
• Synonyms: 4-[3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propyl] -piperazine-1-carboxylic acid tert-butyl ester

Database IDs

• MDL Number: MFCD09029311
• PubChem SID: 162058859
• PubChem CID: 29921617

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6118687
• LogD (pH = 7.4): 1.6791534
• Log P: 1.7429681
• Molar Refractivity: 102.8465 cm^3
• Polarizability: 38.95757 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%