methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride

C10H11ClF3NO3 — CID 171257703

IUPACmethyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1c(O)cc(F)c(F)c1F.Cl
InChIInChI=1S/C10H10F3NO3.ClH/c1-17-7(16)3-5(14)8-6(15)2-4(11)9(12)10(8)13;/h2,5,15H,3,14H2,1H3;1H/t5-;/m1./s1
InChIKeyKLBCYVYYRMGLIZ-NUBCRITNSA-N
MW285.65 g/mol
LogP1.79
Rot. Bonds3

About methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171257703) has the molecular formula C10H11ClF3NO3 and a molecular weight of 285.65 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171257703
Molecular FormulaC10H11ClF3NO3
Molecular Weight285.65 g/mol
Exact Mass285.04
IUPAC Namemethyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1c(O)cc(F)c(F)c1F.Cl
InChIInChI=1S/C10H10F3NO3.ClH/c1-17-7(16)3-5(14)8-6(15)2-4(11)9(12)10(8)13;/h2,5,15H,3,14H2,1H3;1H/t5-;/m1./s1
InChIKeyKLBCYVYYRMGLIZ-NUBCRITNSA-N
XLogP1.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride 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-(2,3,6-trifluorophenyl)propanoate
CID 171241363
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3R)-3-amino-3-(2-hydroxy-4,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248754
2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
CID 171257732
2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride
CID 171254368
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
CID 131506942
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740
methyl 3,4-dihydroxy-4-(2,3,5,6-tetrafluorophenyl)butanoate
CID 171895845

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride (CID 171257703) is methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1c(O)cc(F)c(F)c1F.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is KLBCYVYYRMGLIZ-NUBCRITNSA-N. The full InChI is InChI=1S/C10H10F3NO3.ClH/c1-17-7(16)3-5(14)8-6(15)2-4(11)9(12)10(8)13;/h2,5,15H,3,14H2,1H3;1H/t5-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 285.65 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171257703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).