chempirical

1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

C14H27NO4CAS 125995-13-3273.37 g/mol

Open in Covalent MOL file
OONH2OO
AcetalEsterEtherPrimary amine

Properties

Molecular formula
C14H27NO4
Molar mass
273.37 g/mol
Exact mass
273.1940 Da
logP
1.98Crippen estimate
Polar surface area
70.8 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
4
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
125995-13-3
SMILES
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1
InChIKey
HWSHVKNLMBMKSR-GHMZBOCLSA-N
InChI
InChI=1S/C14H27NO4/c1-13(2,3)19-12(16)9-11-8-10(6-7-15)17-14(4,5)18-11/h10-11H,6-9,15H2,1-5H3/t10-,11-/m1/s1

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Names and synonyms

4 names
  • 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
  • 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R-cis)-
  • (4R-Cis)-1,1-Dimethylethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate
  • [(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-[1,3]dioxan-4-yl]acetic acid tert-butyl ester

Work with 1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1-Dimethylethyl 2,4-dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonate124655-09-067 % similar 1,1-Dimethylethyl (4R,6R)-6-(cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetate125971-94-064 % similar tert-Butyl 2-[(4R,6S)-2,2-dimethyl-6-[(methylcarbonyloxy)methyl]-1,3-dioxan-4-yl]acetate154026-95-661 % similar tert-Butyl (4R-cis)-6-formaldehydel-2,2-dimethyl-1,3-dioxane-4-acetate124752-23-460 % similar Amino-peg1-T-butyl ester1260092-46-342 % similar 1,1-Dimethylethyl 3-[2-(2-aminoethoxy)ethoxy]propanoate756525-95-841 % similar 4-(1,1-Dimethylethyl) hydrogen L-aspartate3057-74-740 % similar 1,1-Dimethylethyl 3-(2-aminoethyl)-1-azetidinecarboxylate898271-20-040 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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