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O-(1,1-Dimethylethyl)-D-Serine
CAS: 18783-53-4 | C7H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18783-53-4
Molecular Formula:
C7H15NO3
Molecular Mass:
161.20 g/mol
Names and Synonyms:
O-(1,1-Dimethylethyl)-D-Serine
D-Serine, O-(1,1-dimethylethyl)-
Alanine, 3-tert-butoxy-, D-
O-(1,1-Dimethylethyl)-D-serine
O-tert-Butyl-D-serine
D-Serine β-tert-butylether
(R)-2-Amino-3-tert-butoxy-propionic acid
D-Alanine, 3-[(1,1-dimethylethyl)dioxy]-
(2R)-2-Amino-3-(tert-butoxy)propanoic acid
(R)-2-Amino-3-(tert-butoxy)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC[C@@H](N)C(=O)O
InChI:
InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.201 g/mol | RDKit | |
| 161.10519334 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)COC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO3/c1-7(2,3)11-4-5(8)6(9)10/h5H,4,8H2,1-3H3,(H,9,10)/t5-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DDCPKNYKNWXULB-RXMQYKEDSA-N | CAS Common Chemistry |
| Name | O-(1,1-Dimethylethyl)-D-serine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.2134000000000001 | RDKit |
| Molar Refractivity | 41.316199999999995 | RDKit |
