tert-butyl N-(2-{2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethoxy}ethyl)carbamate

• ChemBase ID: 154441
• Molecular Formular: C15H24N2O6
• Molecular Mass: 328.36086
• Monoisotopic Mass: 328.1634365
• SMILES: CC(C)(C)OC(=O)NCCOCCOCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(OC(C)(C)C)NCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C15H24N2O6/c1-15(2,3)23-14(20)16-6-8-21-10-11-22-9-7-17-12(18)4-5-13(17)19/h4-5H,6-11H2,1-3H3,(H,16,20)
• InChIKey: ANPNLGYUZZQPEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethoxy}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy}ethyl)carbamate
• Synonyms: tert-Butyl {2-{2-[2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy]ethoxy}ethyl}carbamate; O-[2-(Boc-amino)ethyl]-O′-(2-maleimidoethyl)ethylene glycol

Database IDs

• CAS Number: 660843-21-0
• MDL Number: MFCD12912379
• PubChem SID: 162248580
• PubChem CID: 44598272

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.660413
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1889357
• LogD (pH = 7.4): 0.18893568
• Log P: 0.1889357
• Molar Refractivity: 83.1579 cm^3
• Polarizability: 32.086487 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 11

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C15H24N2O6