methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride

C11H15Cl2NO3 — CID 171251345

IUPACmethyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C11H14ClNO3.ClH/c1-6-3-7(12)4-8(11(6)15)9(13)5-10(14)16-2;/h3-4,9,15H,5,13H2,1-2H3;1H/t9-;/m1./s1
InChIKeySDBABROSTDAOOG-SBSPUUFOSA-N
MW280.15 g/mol
LogP2.34
Rot. Bonds3

About methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride (PubChem CID 171251345) has the molecular formula C11H15Cl2NO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
PubChem CID171251345
Molecular FormulaC11H15Cl2NO3
Molecular Weight280.15 g/mol
Exact Mass279.04
IUPAC Namemethyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cc(Cl)cc(C)c1O.Cl
InChIInChI=1S/C11H14ClNO3.ClH/c1-6-3-7(12)4-8(11(6)15)9(13)5-10(14)16-2;/h3-4,9,15H,5,13H2,1-2H3;1H/t9-;/m1./s1
InChIKeySDBABROSTDAOOG-SBSPUUFOSA-N
XLogP2.34
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 52.34
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;hydrochloride
CID 171245409
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214984
2-[(1R)-1-amino-3-methylbutyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214989
2-[(1S)-1-amino-4-methylpentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234640
2-[(1R)-1-aminopentyl]-4-chloro-6-methylphenol;hydrochloride
CID 171214986
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992
2-[(1S)-1-amino-3,3,3-trifluoropropyl]-4-chloro-6-methylphenol;hydrochloride
CID 171234623
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307
2-[(1S)-1-amino-4-hydroxybutyl]-4-chloro-6-methylphenol
CID 171234646
ethyl (3R)-3-amino-3-(5-fluoro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171205437

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride (CID 171251345) is methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1cc(Cl)cc(C)c1O.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
The InChIKey is SDBABROSTDAOOG-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H14ClNO3.ClH/c1-6-3-7(12)4-8(11(6)15)9(13)5-10(14)16-2;/h3-4,9,15H,5,13H2,1-2H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride has a molecular weight of 280.15 g/mol, XLogP of 2.34, 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-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171251345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).