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Molecule
Ethyl (Αs,4S)-4-Methyl-2,5-Dioxo-Α-(2-Phenylethyl)-3-Oxazolidineacetate
CAS: 84793-24-8 · C16H19NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84793-24-8
- Molecular Formula
- C16H19NO5
- Molecular Mass
- 305.33 g/mol
Identifiers
CAS Registry Number
84793-24-8
SMILES
CCOC(=O)[C@H](CCc1ccccc1)N1C(=O)OC(=O)[C@@H]1C
InChI Key
GFZFELCFSBCPDB-AAEUAGOBSA-N
InChI
InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
Names and Synonyms
- Ethyl (Αs,4S)-4-Methyl-2,5-Dioxo-Α-(2-Phenylethyl)-3-Oxazolidineacetate Systematic Name
- 3-Oxazolidineacetic acid, 4-methyl-2,5-dioxo-α-(2-phenylethyl)-, ethyl ester, (αS,4S)- Synonym
- 3-Oxazolidineacetic acid, 4-methyl-2,5-dioxo-α-(2-phenylethyl)-, ethyl ester, [S-(R*,R*)]- Synonym
- Ethyl (αS,4S)-4-methyl-2,5-dioxo-α-(2-phenylethyl)-3-oxazolidineacetate Synonym
- N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine N-carboxyanhydride Synonym
- N-((S)-1-Ethoxycarbonyl-3-phenylpropyl)-L-alanine-N-carboxylic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.33 g/mol | CAS Common Chemistry |
| 305.3300000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1C(C(=O)OCC)CCC=2C=CC=CC2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GFZFELCFSBCPDB-AAEUAGOBSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | Ethyl (αS,4S)-4-methyl-2,5-dioxo-α-(2-phenylethyl)-3-oxazolidineacetate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.91 Ų | RDKit |
| 72.68 Ų | chempirical lib | |
| LogP | 1.9182 | RDKit |
| Molar Refractivity | 77.97300000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 305.12632270800003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 305.33 g/mol. Edit any field — others recompute live.
