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(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-(Trifluoromethyl)Benzenebutanoic Acid
CAS: 269726-77-4 | C16H20F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
269726-77-4
Molecular Formula:
C16H20F3NO4
Molecular Mass:
347.33 g/mol
Names and Synonyms:
(Βr)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-(Trifluoromethyl)Benzenebutanoic Acid
Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)-, (βR)-
(βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=N[C@@H](CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChI:
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
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 | 347.33 g/mol | CAS Common Chemistry |
| 347.33299999999997 g/mol | RDKit | |
| 347.13444278 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NC(CC(=O)O)CC1=CC=C(C=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)20-12(9-13(21)22)8-10-4-6-11(7-5-10)16(17,18)19/h4-7,12H,8-9H2,1-3H3,(H,20,23)(H,21,22)/t12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UKFKHDUXBBWVHB-GFCCVEGCSA-N | CAS Common Chemistry |
| Name | (βR)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 24 | 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 | 3.8203000000000014 | RDKit |
| Molar Refractivity | 82.09060000000004 | RDKit |
