tert-butyl N-(2,6-dioxopiperidin-3-yl)carbamate

• ChemBase ID: 806571
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: C1CC(=O)NC(=O)C1NC(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCC(C(=O)N1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H16N2O4/c1-10(2,3)16-9(15)11-6-4-5-7(13)12-8(6)14/h6H,4-5H2,1-3H3,(H,11,15)(H,12,13,14)
• InChIKey: TUGRLMXVKASPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2,6-dioxopiperidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2,6-dioxopiperidin-3-yl)carbamate
• Synonyms: 3-BOC-AMINO-2,6-DIOXOPIPERIDINE

Database IDs

• CAS Number: 31140-42-8

CALCULATED PROPERTIES

• Molar Refractivity: 54.9051 cm^3
• Polarizability: 21.729624 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.607124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03475356
• LogD (pH = 7.4): -0.034779824
• Log P: -0.034753226

PROPERTIES

Product Information

• Purity: 98%