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N-[(1,1-Dimethylethoxy)Carbonyl]-3,5-Difluoro-L-Phenylalanine
CAS: 205445-52-9 | C14H17F2NO4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
205445-52-9
Molecular Formula:
C14H17F2NO4
Molecular Mass:
301.29 g/mol
Names and Synonyms:
N-[(1,1-Dimethylethoxy)Carbonyl]-3,5-Difluoro-L-Phenylalanine
L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,5-difluoro-
N-[(1,1-Dimethylethoxy)carbonyl]-3,5-difluoro-L-phenylalanine
(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
N-(tert-Butoxycarbonyl)-3,5-difluoro-L-phenylalanine
N-Boc-L-3,5-difluorophenylalanine
(S)-N-Boc-3,5-difluorophenylalanine
(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionic acid
2-(S)-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionic acid
(S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O
InChI:
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.29 g/mol | CAS Common Chemistry |
| 301.289 g/mol | RDKit | |
| 301.112564464 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C(=O)O)CC=1C=C(F)C=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZBNUDVCRKSYDG-NSHDSACASA-N | CAS Common Chemistry |
| Name | N-[(1,1-Dimethylethoxy)carbonyl]-3,5-difluoro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 2.6896000000000004 | RDKit |
| Molar Refractivity | 72.38760000000003 | RDKit |
