Back to Search
Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-4-(Trifluoromethyl)-L-Phenylalanine
CAS: 114873-07-3 · C15H18F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 114873-07-3
- Molecular Formula
- C15H18F3NO4
- Molecular Mass
- 333.31 g/mol
Identifiers
CAS Registry Number
114873-07-3
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChI Key
SMVCCWNHCHCWAZ-NSHDSACASA-N
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-4-(Trifluoromethyl)-L-Phenylalanine Synonym
- L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-4-(trifluoromethyl)- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanine Synonym
- (S)-2-[(tert-Butoxycarbonyl)amino]-3-(4-trifluoromethylphenyl)propionic acid Synonym
- (S)-2-((tert-Butoxycarbonyl)amino)-3-(4-(trifluoromethyl)phenyl)propanoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.31 g/mol | CAS Common Chemistry |
| 333.30600000000004 g/mol | RDKit | |
| 333.306 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SMVCCWNHCHCWAZ-NSHDSACASA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 3.430200000000001 | RDKit |
| 3.4302 | RDKit | |
| 3.53 | chempirical lib | |
| Molar Refractivity | 77.47360000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 333.118792716 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
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.
External Resources
Convert
Quick conversion
MW = 333.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18F3NO4.
