CAS 125995-13-3|tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate|tert-butyl 2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate|(4R,6R)-tert-Butyl-6-(2-aminoe...

General Information

Structure

Molecular Formula

C₁₄H₂₇NO₄

Molecular Mass

273.36848

Exact Mass

273.19400835

Charge

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

InChIKey

HWSHVKNLMBMKSR-GHMZBOCLSA-N

Canonic Smiles

NCC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C

Isomeric Smiles

O1C(O[C@H](C[C@H]1CCN)CC(=O)OC(C)(C)C)(C)C

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-2.1711822

LogD (pH = 7.4)

-1.7035574

Log P

0.8510651

Molar Refractivity

73.1403

Polarizability

29.479893

Polar Surface Area

70.78

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

(4R,6R)-tert-Butyl-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester(4R,cis)-1,1-Dimethylethyl-6-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

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number

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Properties