methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride

C10H12Cl3NO3 — CID 171245409

IUPACmethyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1O.Cl
InChIInChI=1S/C10H11Cl2NO3.ClH/c1-16-9(14)4-8(13)6-2-5(11)3-7(12)10(6)15;/h2-3,8,15H,4,13H2,1H3;1H/t8-;/m1./s1
InChIKeyAUIHKVHAMBBRBC-DDWIOCJRSA-N
MW300.57 g/mol
LogP2.68
Rot. Bonds3

About methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 171245409) has the molecular formula C10H12Cl3NO3 and a molecular weight of 300.57 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
PubChem CID171245409
Molecular FormulaC10H12Cl3NO3
Molecular Weight300.57 g/mol
Exact Mass298.99
IUPAC Namemethyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1O.Cl
InChIInChI=1S/C10H11Cl2NO3.ClH/c1-16-9(14)4-8(13)6-2-5(11)3-7(12)10(6)15;/h2-3,8,15H,4,13H2,1H3;1H/t8-;/m1./s1
InChIKeyAUIHKVHAMBBRBC-DDWIOCJRSA-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'}

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Related Compounds

methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol;hydrochloride
CID 171197707
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride (CID 171245409) is methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1O.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is AUIHKVHAMBBRBC-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H11Cl2NO3.ClH/c1-16-9(14)4-8(13)6-2-5(11)3-7(12)10(6)15;/h2-3,8,15H,4,13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(3,5-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 (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171245409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).