methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride

C10H12Cl3NO3 — CID 171253992

IUPACmethyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(Cl)c(Cl)c1O.Cl
InChIInChI=1S/C10H11Cl2NO3.ClH/c1-16-8(14)4-7(13)5-2-3-6(11)9(12)10(5)15;/h2-3,7,15H,4,13H2,1H3;1H/t7-;/m0./s1
InChIKeyXWPDREAXBHXXAR-FJXQXJEOSA-N
MW300.57 g/mol
LogP2.68
Rot. Bonds3

About methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride

methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171253992) has the molecular formula C10H12Cl3NO3 and a molecular weight of 300.57 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171253992
Molecular FormulaC10H12Cl3NO3
Molecular Weight300.57 g/mol
Exact Mass298.99
IUPAC Namemethyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@H](N)c1ccc(Cl)c(Cl)c1O.Cl
InChIInChI=1S/C10H11Cl2NO3.ClH/c1-16-8(14)4-7(13)5-2-3-6(11)9(12)10(5)15;/h2-3,7,15H,4,13H2,1H3;1H/t7-;/m0./s1
InChIKeyXWPDREAXBHXXAR-FJXQXJEOSA-N
XLogP2.68
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.57
LogP ≤ 52.68
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-(3,4-dichloro-2-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 (2R)-2-amino-2-(3,4-dichloro-2-hydroxyphenyl)acetate
CID 131463179
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl (3S)-3-amino-3-(2-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 171243705
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964
methyl (3R)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171251582
methyl (3R)-3-amino-3-[2-chloro-4-(dimethylamino)phenyl]propanoate
CID 171250563
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride (CID 171253992) is methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride is COC(=O)C[C@H](N)c1ccc(Cl)c(Cl)c1O.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is XWPDREAXBHXXAR-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H11Cl2NO3.ClH/c1-16-8(14)4-7(13)5-2-3-6(11)9(12)10(5)15;/h2-3,7,15H,4,13H2,1H3;1H/t7-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 300.57 g/mol, XLogP of 2.68, 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-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171253992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).