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Molecule
N-Trifluoroacetyl-L-Lysine N-Carboxyanhydride
CAS: 42267-27-6 · C9H11F3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 42267-27-6
- Molecular Formula
- C9H11F3N2O4
- Molecular Mass
- 268.19 g/mol
Identifiers
CAS Registry Number
42267-27-6
SMILES
O=C1OC(O)=N[C@H]1CCCCN=C(O)C(F)(F)F
InChI Key
KWNIHCJDDYRQFW-YFKPBYRVSA-N
InChI
InChI=1S/C9H11F3N2O4/c10-9(11,12)7(16)13-4-2-1-3-5-6(15)18-8(17)14-5/h5H,1-4H2,(H,13,16)(H,14,17)/t5-/m0/s1
Names and Synonyms
- N-Trifluoroacetyl-L-Lysine N-Carboxyanhydride Common Name
- Acetamide, N-[4-[(4S)-2,5-dioxo-4-oxazolidinyl]butyl]-2,2,2-trifluoro- Synonym
- Acetamide, N-[4-(2,5-dioxo-4-oxazolidinyl)butyl]-2,2,2-trifluoro-, (S)- Synonym
- N-[4-[(4S)-2,5-Dioxo-4-oxazolidinyl]butyl]-2,2,2-trifluoroacetamide Synonym
- N-Trifluoroacetyl-L-lysine N-carboxyanhydride Synonym
- Nε-Trifluoroacetyl-L-lysine N-carboxyanhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.19 g/mol | CAS Common Chemistry |
| 268.1909999999999 g/mol | RDKit | |
| 268.191 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C(N1)CCCCNC(=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H11F3N2O4/c10-9(11,12)7(16)13-4-2-1-3-5-6(15)18-8(17)14-5/h5H,1-4H2,(H,13,16)(H,14,17)/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KWNIHCJDDYRQFW-YFKPBYRVSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C (decomp) | CAS Common Chemistry |
| Name | N-Trifluoroacetyl-L-lysine N-carboxyanhydride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.48 Ų | RDKit |
| LogP | 1.5149 | RDKit |
| 1.6 | chempirical lib | |
| Molar Refractivity | 54.780600000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 268.06709149200003 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 268.19 g/mol. Edit any field — others recompute live.
