tert-butyl 2-[(4R,6S)-6-(aminomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 160283
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: NC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• Canonical SMILES: NC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C13H25NO4/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10H,6-8,14H2,1-5H3/t9-,10+/m1/s1
• InChIKey: RGJXYBVLMLBZQV-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6S)-6-(aminomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4R,6S)-6-(aminomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: 6-Amino-2,4,6-trideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonic Acid 1,1-Dimethylethyl Ester; (4R-cis)-6-Aminomethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

Database IDs

• CAS Number: 853881-01-3
• PubChem SID: 162254418
• PubChem CID: 29922444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1951299
• LogD (pH = 7.4): -1.2428713
• Log P: 0.79110533
• Molar Refractivity: 68.2749 cm^3
• Polarizability: 27.644533 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A615950

A pharmaceutical compound used for prepatartion of protein kinase inhibitors and their use in the treatment of cancer.