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Molecule
1,1-Dimethylethyl (2S,3R)-6-Oxo-2,3-Diphenyl-4-Morpholinecarboxylate
CAS: 112741-50-1 · C21H23NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112741-50-1
- Molecular Formula
- C21H23NO4
- Molecular Mass
- 353.42 g/mol
Identifiers
CAS Registry Number
112741-50-1
SMILES
CC(C)(C)OC(=O)N1CC(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChI Key
MRUKRSQUUNYOFK-MOPGFXCFSA-N
InChI
InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m1/s1
Names and Synonyms
- 1,1-Dimethylethyl (2S,3R)-6-Oxo-2,3-Diphenyl-4-Morpholinecarboxylate Synonym
- 4-Morpholinecarboxylic acid, 6-oxo-2,3-diphenyl-, 1,1-dimethylethyl ester, (2S,3R)- Synonym
- 4-Morpholinecarboxylic acid, 6-oxo-2,3-diphenyl-, 1,1-dimethylethyl ester, (2S-cis)- Synonym
- 1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate Synonym
- (2S,3R)-(+)-N-tert-Butoxycarbonyl-6-oxo-2,3-diphenylmorpholine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.42 g/mol | CAS Common Chemistry |
| 353.41800000000006 g/mol | RDKit | |
| 353.418 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N1CC(=O)OC(C=2C=CC=CC2)C1C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MRUKRSQUUNYOFK-MOPGFXCFSA-N | CAS Common Chemistry |
| Melting Point | 207 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl (2S,3R)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.84 Ų | RDKit |
| 55.61 Ų | chempirical lib | |
| LogP | 4.262900000000004 | RDKit |
| 4.2629 | RDKit | |
| Molar Refractivity | 97.39800000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 353.162708216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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.
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MW = 353.42 g/mol. Edit any field — others recompute live.
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