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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
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-3-(Trifluoromethyl)-D-Phenylalanine
D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-(trifluoromethyl)-
N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine
N-(tert-Butoxycarbonyl)-D-3-trifluoromethylphenylalanine
(R-)2-(tert-Butoxycarbonyl)amino-3-(3-(trifluoromethyl)phenyl)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.31 g/mol | CAS Common Chemistry |
| 333.30600000000004 g/mol | RDKit | |
| 333.118792716 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 |
| Molar Refractivity | 77.47360000000003 | RDKit |
