About [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 160802670) has the molecular formula C19H25BClF3N2O4
and a molecular weight of 448.68 g/mol. Its IUPAC name is [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
Molecular Properties
| Compound Name | [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid |
|---|
| PubChem CID | 160802670 |
|---|
| Molecular Formula | C19H25BClF3N2O4 |
|---|
| Molecular Weight | 448.68 g/mol |
|---|
| Exact Mass | 448.15 |
|---|
| IUPAC Name | [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid |
|---|
| SMILES | CC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1ccc(Cl)cc1C(F)(F)F)B(O)O |
|---|
| InChI | InChI=1S/C19H25BClF3N2O4/c1-11(2)9-17(20(29)30)25-18(28)6-5-16(27)15-7-8-26(15)14-4-3-12(21)10-13(14)19(22,23)24/h3-4,10-11,15,17,29-30H,5-9H2,1-2H3,(H,25,28)/t15-,17?/m0/s1 |
|---|
| InChIKey | SDHCSIXGWKKIJN-MYJWUSKBSA-N |
|---|
| XLogP | 2.83 |
|---|
| TPSA | 89.87 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 448.68 |
| LogP ≤ 5 | 2.83 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 160802670) is [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1ccc(Cl)cc1C(F)(F)F)B(O)O.
What is the InChIKey of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is SDHCSIXGWKKIJN-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H25BClF3N2O4/c1-11(2)9-17(20(29)30)25-18(28)6-5-16(27)15-7-8-26(15)14-4-3-12(21)10-13(14)19(22,23)24/h3-4,10-11,15,17,29-30H,5-9H2,1-2H3,(H,25,28)/t15-,17?/m0/s1.
What are the key properties of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 448.68 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 160802670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).