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

• ChemBase ID: 165109
• Molecular Formular: C14H23NO4
• Molecular Mass: 269.33672
• Monoisotopic Mass: 269.16270822
• SMILES: C([C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)C#N
• Canonical SMILES: N#CC[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C
• InChI: InChI=1S/C14H23NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6,8-9H2,1-5H3/t10-,11-/m0/s1
• InChIKey: DPNRMEJBKMQHMC-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4S,6S)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4S,6S)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (4S-cis)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (4S,6S)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid tert-Butyl Ester

Database IDs

• CAS Number: 196085-85-5
• PubChem SID: 162259242
• PubChem CID: 40423490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.361034
• LogD (pH = 7.4): 1.361034
• Log P: 1.361034
• Molar Refractivity: 70.0884 cm^3
• Polarizability: 27.82382 Å^3
• Polar Surface Area: 68.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 53-55°C

Safety Information

• Storage Condition: -20°C Freezer