methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate

C11H10F3N3O3 — CID 122375841

IUPACmethyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3N3O3/c1-20-10(19)8(16-17-15)9(18)6-4-2-3-5-7(6)11(12,13)14/h2-5,8-9,18H,1H3/t8-,9-/m0/s1
InChIKeyDAKLOHZBXQZLAN-IUCAKERBSA-N
MW289.21 g/mol
LogP2.59
Rot. Bonds4

About methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate

methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate (PubChem CID 122375841) has the molecular formula C11H10F3N3O3 and a molecular weight of 289.21 g/mol. Its IUPAC name is methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
PubChem CID122375841
Molecular FormulaC11H10F3N3O3
Molecular Weight289.21 g/mol
Exact Mass289.07
IUPAC Namemethyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3N3O3/c1-20-10(19)8(16-17-15)9(18)6-4-2-3-5-7(6)11(12,13)14/h2-5,8-9,18H,1H3/t8-,9-/m0/s1
InChIKeyDAKLOHZBXQZLAN-IUCAKERBSA-N
XLogP2.59
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-amino-3-hydroxy-3-phenylpropanoate
CID 409208
(2r,3r)-3-(21-Fluorophenyl)serine
CID 9990338
(2S)-2-Amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 91974957
beta-(2-Trifluoromethylphenyl)serine
CID 129844060
(2S,3S)-2-amino-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 134952187
ethyl (2S,3S)-2-amino-3-hydroxy-3-phenylpropanoate
CID 759477
Methyl 2-amino-3-hydroxy-3-phenylpropanoate
CID 3639766
(2S,3R)-Methyl 2-amino-3-hydroxy-3-phenylpropanoate
CID 10988112
methyl (2R,3S)-2-amino-4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
CID 11021702
2-Amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 262091
(2R,3S)-2-amino-3-(4-fluorophenyl)-3-hydroxypropanoic acid
CID 10104205
DL-threo-3-Phenyl(2-F)-serine
CID 14887508

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate (CID 122375841) is methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@@H](N=[N+]=[N-])[C@@H](O)c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is DAKLOHZBXQZLAN-IUCAKERBSA-N. The full InChI is InChI=1S/C11H10F3N3O3/c1-20-10(19)8(16-17-15)9(18)6-4-2-3-5-7(6)11(12,13)14/h2-5,8-9,18H,1H3/t8-,9-/m0/s1.
What are the key properties of methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate?
methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 289.21 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-azido-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 122375841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).