| Canonical Smiles | CC(C)(C)OC(=O)NC(CC(=O)O)C1=CC=C(C=C1)C(F)(F)F |
|---|---|
| IUPAC Name | (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid |
| InChIKey | WJMVMQYNFZQHGW-NSHDSACASA-N |
| INCHI | 1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(8-12(20)21)9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1 |
| Isomeric SMILES | CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C1=CC=C(C=C1)C(F)(F)F |
| Molecular Weight | 333.3 |
| Reaxy-Rn | 33489341 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=33489341&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Trifluoromethylbenzenes Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Trifluoromethylbenzene - Monocyclic benzene moiety - Benzenoid - Carbamic acid ester - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
| Molecular Weight | 333.300 g/mol |
|---|---|
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 333.119 Da |
| Monoisotopic Mass | 333.119 Da |
| Topological Polar Surface Area | 75.600 Ų |
| Heavy Atom Count | 23 |
| Formal Charge | 0 |
| Complexity | 423.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
