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(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid
CAS: 218608-99-2 | C15H20FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
218608-99-2
Molecular Formula:
C15H20FNO4
Molecular Mass:
297.33 g/mol
Names and Synonyms:
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-2-Fluorobenzenebutanoic Acid
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2-fluoro-, (βS)-
(βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid
(3S)-3-[(tert-Butoxycarbonyl)amino]-4-(2-fluorophenyl)butanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccccc1F
InChI:
InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(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 | 297.33 g/mol | CAS Common Chemistry |
| 297.32599999999996 g/mol | RDKit | |
| 297.13763634 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-11(9-13(18)19)8-10-6-4-5-7-12(10)16/h4-7,11H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUMMDCKRQRQFAD-NSHDSACASA-N | CAS Common Chemistry |
| Name | (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-fluorobenzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 2.9406000000000008 | RDKit |
| Molar Refractivity | 77.04660000000004 | RDKit |
