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

• ChemBase ID: 54097
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: C1N(CCN(C1)CCCC1C(=O)c2c(C1=O)cccc2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)CCCC1C(=O)c2c(C1=O)cccc2)OC(C)(C)C
• InChI: InChI=1S/C21H28N2O4/c1-21(2,3)27-20(26)23-13-11-22(12-14-23)10-6-9-17-18(24)15-7-4-5-8-16(15)19(17)25/h4-5,7-8,17H,6,9-14H2,1-3H3
• InChIKey: XHDHXFZAPFDWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18384857
• PubChem SID: 162058860
• PubChem CID: 56832332

CALCULATED PROPERTIES

• Acid pKa: 9.439222
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.24212
• LogD (pH = 7.4): 2.642176
• Log P: 2.6555712
• Molar Refractivity: 103.7465 cm^3
• Polarizability: 40.034737 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%