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(R)-2-[(3S,4S)-3-[(R)-1-(Tert-Butyldimethylsilyloxy)Ethyl]-2-Oxoazetidin-4-Yl]Propionic Acid
CAS: 90776-58-2 | C14H27NO4Si
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
90776-58-2
Molecular Formula:
C14H27NO4Si
Molecular Mass:
301.46 g/mol
Names and Synonyms:
(R)-2-[(3S,4S)-3-[(R)-1-(Tert-Butyldimethylsilyloxy)Ethyl]-2-Oxoazetidin-4-Yl]Propionic Acid
2-Azetidineacetic acid, 3-[(1R)-1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-α-methyl-4-oxo-, (αR,2S,3S)-
2-Azetidineacetic acid, 3-[1-[[(1,1-dimethylethyl)dimethylsilyl]oxy]ethyl]-α-methyl-4-oxo-, [2S-[2α(S*),3β(S*)]]-
(αR,2S,3S)-3-[(1R)-1-[[(1,1-Dimethylethyl)dimethylsilyl]oxy]ethyl]-α-methyl-4-oxo-2-azetidineacetic acid
(R)-2-[(3S,4S)-3-[(R)-1-(tert-Butyldimethylsilyloxy)ethyl]-2-oxoazetidin-4-yl]propionic acid
(3S,4S)-3-[(1R)-1-[(tert-Butyldimethylsilyl)oxy]ethyl]-4-((1R)-1-carboxyethyl)azetidin-2-one
Identifiers:
SMILES:
C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(O)=N[C@@H]1[C@@H](C)C(=O)O
InChI:
InChI=1S/C14H27NO4Si/c1-8(13(17)18)11-10(12(16)15-11)9(2)19-20(6,7)14(3,4)5/h8-11H,1-7H3,(H,15,16)(H,17,18)/t8-,9-,10-,11-/m1/s1
Key Properties
Melting Point
146-147 °C
CAS Common Chemistry
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 | 301.46 g/mol | CAS Common Chemistry |
| 301.459 g/mol | RDKit | |
| 301.17093487399995 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C)C1NC(=O)C1C(O[Si](C)(C)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H27NO4Si/c1-8(13(17)18)11-10(12(16)15-11)9(2)19-20(6,7)14(3,4)5/h8-11H,1-7H3,(H,15,16)(H,17,18)/t8-,9-,10-,11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NNANGMFTFSNDLW-GWOFURMSSA-N | CAS Common Chemistry |
| Melting Point | 146-147 °C | CAS Common Chemistry |
| Name | (R)-2-[(3S,4S)-3-[(R)-1-(tert-Butyldimethylsilyloxy)ethyl]-2-oxoazetidin-4-yl]propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.072300000000001 | RDKit |
| Molar Refractivity | 81.88560000000005 | RDKit |
