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Molecule
1,1-Dimethylethyl (4R,6R)-6-(2-Aminoethyl)-2,2-Dimethyl-1,3-Dioxane-4-Acetate
CAS: 125995-13-3 · C14H27NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125995-13-3
- Molecular Formula
- C14H27NO4
- Molecular Mass
- 273.37 g/mol
Identifiers
CAS Registry Number
125995-13-3
SMILES
CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1
InChI Key
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
Names and Synonyms
- 1,1-Dimethylethyl (4R,6R)-6-(2-Aminoethyl)-2,2-Dimethyl-1,3-Dioxane-4-Acetate Systematic Name
- 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)- Synonym
- 1,3-Dioxane-4-acetic acid, 6-(2-aminoethyl)-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R-cis)- Synonym
- 1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate Synonym
- (4R-cis)-1,1-Dimethylethyl 6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate Synonym
- [(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-[1,3]dioxan-4-yl]acetic acid tert-butyl ester Synonym
- [(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-[1,3]dioxan-4-yl]acetic acid tert-butyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.37 g/mol | CAS Common Chemistry |
| 273.37299999999993 g/mol | RDKit | |
| 273.373 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)CC1OC(OC(CCN)C1)(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=HWSHVKNLMBMKSR-GHMZBOCLSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.78 Ų | RDKit |
| LogP | 1.9771999999999996 | RDKit |
| 1.9772 | RDKit | |
| Molar Refractivity | 72.57540000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9286 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 273.194008344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 273.37 g/mol. Edit any field — others recompute live.
