methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate

C11H11BrF3NO3 — CID 171255683

IUPACmethyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C11H11BrF3NO3/c1-19-8(17)4-7(16)9-5(11(13,14)15)2-3-6(12)10(9)18/h2-3,7,18H,4,16H2,1H3/t7-/m0/s1
InChIKeyRKTBQJNFJHITMY-ZETCQYMHSA-N
MW342.11 g/mol
LogP2.74
Rot. Bonds3

About methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate

methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate (PubChem CID 171255683) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
PubChem CID171255683
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Namemethyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C11H11BrF3NO3/c1-19-8(17)4-7(16)9-5(11(13,14)15)2-3-6(12)10(9)18/h2-3,7,18H,4,16H2,1H3/t7-/m0/s1
InChIKeyRKTBQJNFJHITMY-ZETCQYMHSA-N
XLogP2.74
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(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

methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171259029
methyl (3S)-3-amino-3-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]propanoate
CID 171242740
methyl (3S)-3-amino-3-(3-amino-6-bromo-2-hydroxyphenyl)propanoate
CID 171253064
2-[(1S)-1-aminobut-3-enyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255695
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
2-[(1R)-1-amino-2-cyclopropylethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171259060
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
methyl (3S)-3-amino-3-(2,4,6-tribromo-3-hydroxyphenyl)propanoate;hydrochloride
CID 171245090
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate (CID 171255683) is methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@H](N)c1c(C(F)(F)F)ccc(Br)c1O.
What is the InChIKey of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
The InChIKey is RKTBQJNFJHITMY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c1-19-8(17)4-7(16)9-5(11(13,14)15)2-3-6(12)10(9)18/h2-3,7,18H,4,16H2,1H3/t7-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate?
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate has a molecular weight of 342.11 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171255683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).