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Molecule
N-[(1,1-Dimethylethoxy)Carbonyl]-3-(Trifluoromethyl)-D-Phenylalanine
CAS: 82317-82-6 · C15H18F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82317-82-6
- Molecular Formula
- C15H18F3NO4
- Molecular Mass
- 333.31 g/mol
Identifiers
CAS Registry Number
82317-82-6
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O
InChI Key
SHMWDGGGZHFFRC-LLVKDONJSA-N
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1
Names and Synonyms
- N-[(1,1-Dimethylethoxy)Carbonyl]-3-(Trifluoromethyl)-D-Phenylalanine Synonym
- D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-(trifluoromethyl)- Synonym
- N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine Synonym
- N-(tert-Butoxycarbonyl)-D-3-trifluoromethylphenylalanine Synonym
- (R-)2-(tert-Butoxycarbonyl)amino-3-(3-(trifluoromethyl)phenyl)propanoic acid 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=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHMWDGGGZHFFRC-LLVKDONJSA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-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
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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 = 333.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18F3NO4.
