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Molecule
N6-(2,2,2-Trifluoroacetyl)-L-Lysyl-L-Proline
CAS: 103300-89-6 · C13H20F3N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103300-89-6
- Molecular Formula
- C13H20F3N3O4
- Molecular Mass
- 339.31 g/mol
Identifiers
CAS Registry Number
103300-89-6
SMILES
N[C@@H](CCCCN=C(O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChI Key
MUYCUFZXUZRHSL-IUCAKERBSA-N
InChI
InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1
Names and Synonyms
- N6-(2,2,2-Trifluoroacetyl)-L-Lysyl-L-Proline Synonym
- L-Proline, N6-(2,2,2-trifluoroacetyl)-L-lysyl- Synonym
- L-Proline, 1-[N6-(trifluoroacetyl)-L-lysyl]- Synonym
- L-Proline, N6-(trifluoroacetyl)-L-lysyl- Synonym
- N6-(2,2,2-Trifluoroacetyl)-L-lysyl-L-proline Synonym
- N-(N6-Trifluoroacetyl-L-lysyl)-L-proline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.31 g/mol | CAS Common Chemistry |
| 339.3140000000001 g/mol | RDKit | |
| 339.314 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N(C(=O)C(N)CCCCNC(=O)C(F)(F)F)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MUYCUFZXUZRHSL-IUCAKERBSA-N | CAS Common Chemistry |
| Name | N6-(2,2,2-Trifluoroacetyl)-L-lysyl-L-proline | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 116.22000000000001 Ų | RDKit |
| 116.22 Ų | RDKit | |
| 115.99 Ų | chempirical lib | |
| LogP | 1.0783999999999998 | RDKit |
| 1.0784 | RDKit | |
| Molar Refractivity | 75.18300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 339.1405907799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 339.31 g/mol. Edit any field — others recompute live.
