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N-[(1,1-Dimethylethoxy)Carbonyl]-O-Methyl-D-Serine
CAS: 86123-95-7 | C9H17NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86123-95-7
Molecular Formula:
C9H17NO5
Molecular Mass:
219.24 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-O-Methyl-D-Serine
D-Serine, N-[(1,1-dimethylethoxy)carbonyl]-O-methyl-
N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-D-serine
(R)-2-(tert-Butoxycarbonylamino)-3-methoxypropionic acid
(2R)-3-Methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
(R)-2-((tert-Butoxycarbonyl)amino)-3-methoxypropanoic acid
(2R)-2-[[(tert-Butoxy)carbonyl]amino]-3-methoxypropanoic acid
Identifiers:
SMILES:
COC[C@@H](N=C(O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/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 | 219.24 g/mol | CAS Common Chemistry |
| 219.23699999999997 g/mol | RDKit | |
| 219.110672644 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)COC | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO5/c1-9(2,3)15-8(13)10-6(5-14-4)7(11)12/h6H,5H2,1-4H3,(H,10,13)(H,11,12)/t6-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RFGMSGRWQUMJIR-ZCFIWIBFSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-O-methyl-D-serine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.35000000000001 Ų | RDKit |
| LogP | 0.8151000000000004 | RDKit |
| Molar Refractivity | 54.20160000000003 | RDKit |
