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

C13H15BrF3NO3 — CID 171259029

IUPACmethyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C13H15BrF3NO3/c1-12(2,11(20)21-3)10(18)8-6(13(15,16)17)4-5-7(14)9(8)19/h4-5,10,19H,18H2,1-3H3/t10-/m0/s1
InChIKeyPQFFBZGNUBYPNL-JTQLQIEISA-N
MW370.17 g/mol
LogP3.37
Rot. Bonds3

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

methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate (PubChem CID 171259029) has the molecular formula C13H15BrF3NO3 and a molecular weight of 370.17 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
PubChem CID171259029
Molecular FormulaC13H15BrF3NO3
Molecular Weight370.17 g/mol
Exact Mass369.02
IUPAC Namemethyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1c(C(F)(F)F)ccc(Br)c1O
InChIInChI=1S/C13H15BrF3NO3/c1-12(2,11(20)21-3)10(18)8-6(13(15,16)17)4-5-7(14)9(8)19/h4-5,10,19H,18H2,1-3H3/t10-/m0/s1
InChIKeyPQFFBZGNUBYPNL-JTQLQIEISA-N
XLogP3.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.17
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171253494
methyl (3R)-3-amino-3-(3-bromo-6-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256838
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid
CID 171256162
2-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-3-hydroxybenzoic acid;hydrochloride
CID 171256163
methyl (3R)-3-amino-3-(6-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256370
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate
CID 171255683
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-6-bromo-3-(trifluoromethyl)phenol;hydrochloride
CID 171255690
methyl (3S)-3-amino-3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171254492
methyl (3S)-3-amino-3-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171258973
3-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-4-bromo-2-hydroxybenzoic acid;hydrochloride
CID 171254623
methyl (3S)-3-amino-3-(4-bromo-3-fluoro-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171256253
methyl (3S)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249413

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate (CID 171259029) is methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate is COC(=O)C(C)(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]-2,2-dimethylpropanoate?
The InChIKey is PQFFBZGNUBYPNL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15BrF3NO3/c1-12(2,11(20)21-3)10(18)8-6(13(15,16)17)4-5-7(14)9(8)19/h4-5,10,19H,18H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-[3-bromo-2-hydroxy-6-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate has a molecular weight of 370.17 g/mol, XLogP of 3.37, 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]-2,2-dimethylpropanoate is sourced from PubChem (CID 171259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).