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Molecule
(Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-(Trifluoromethyl)Benzenebutanoic Acid
CAS: 270065-80-0 · C16H20F3NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 270065-80-0
- Molecular Formula
- C16H20F3NO4
- Molecular Mass
- 347.33 g/mol
Identifiers
CAS Registry Number
270065-80-0
SMILES
CC(C)(C)OC(O)=N[C@H](CC(=O)O)Cc1ccc(C(F)(F)F)cc1
InChI Key
UKFKHDUXBBWVHB-LBPRGKRZSA-N
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-/m0/s1
Names and Synonyms
- (Βs)-Β-[[(1,1-Dimethylethoxy)Carbonyl]Amino]-4-(Trifluoromethyl)Benzenebutanoic Acid Systematic Name
- Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)-, (βS)- Synonym
- (βS)-β-[[(1,1-Dimethylethoxy)carbonyl]amino]-4-(trifluoromethyl)benzenebutanoic acid Synonym
- (3S)-3-[[[(1,1-Dimethylethyl)oxy]carbonyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.33 g/mol | CAS Common Chemistry |
| 347.33299999999997 g/mol | RDKit | |
| 347.333 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UKFKHDUXBBWVHB-LBPRGKRZSA-N | CAS Common Chemistry |
| Name | (βS)-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 |
| 3.8203 | RDKit | |
| 3.92 | chempirical lib | |
| Molar Refractivity | 82.09060000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 347.13444278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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.
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MW = 347.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H20F3NO4.
