tert-butyl N-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]carbamate

• ChemBase ID: 797341
• Molecular Formular: C14H21NO7
• Molecular Mass: 315.31904
• Monoisotopic Mass: 315.13180202
• SMILES: N(C(=O)OC(C)(C)C)CCC(=O)C1C(=O)OC(OC1=O)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C14H21NO7/c1-13(2,3)22-12(19)15-7-6-8(16)9-10(17)20-14(4,5)21-11(9)18/h9H,6-7H2,1-5H3,(H,15,19)
• InChIKey: BTXIPOJKDQOLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl]carbamate
• Synonyms: tert-Butyl (3-(2,2-diMethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-oxopropyl)carbaMate

Database IDs

• CAS Number: 865364-92-7

CALCULATED PROPERTIES

• Acid pKa: 4.464831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2705028
• LogD (pH = 7.4): -0.36578667
• Log P: 1.2461271
• Molar Refractivity: 74.0055 cm^3
• Polarizability: 29.500952 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%