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(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Fluorobenzenepropanoic Acid
CAS: 479064-94-3 | C14H18FNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
479064-94-3
Molecular Formula:
C14H18FNO4
Molecular Mass:
283.30 g/mol
Names and Synonyms:
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-Fluorobenzenepropanoic Acid
Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-fluoro-, (βR)-
(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid
(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoic acid
(R)-3-((tert-Butoxycarbonyl)amino)-3-(4-fluorophenyl)propanoicacid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@H](CC(=O)O)c1ccc(F)cc1
InChI:
InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/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 | 283.30 g/mol | CAS Common Chemistry |
| 283.299 g/mol | RDKit | |
| 283.121986276 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(C1=CC=C(F)C=C1)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H18FNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WRVBNEFIXONNFA-LLVKDONJSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-fluorobenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 3.0706000000000016 | RDKit |
| Molar Refractivity | 72.29560000000004 | RDKit |
