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

C10H11Cl2NO3 — CID 171245408

IUPACmethyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H11Cl2NO3/c1-16-9(14)4-8(13)6-2-5(11)3-7(12)10(6)15/h2-3,8,15H,4,13H2,1H3/t8-/m1/s1
InChIKeyDISNNIALWLPDEH-MRVPVSSYSA-N
MW264.11 g/mol
LogP2.26
Rot. Bonds3

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

methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (PubChem CID 171245408) has the molecular formula C10H11Cl2NO3 and a molecular weight of 264.11 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
PubChem CID171245408
Molecular FormulaC10H11Cl2NO3
Molecular Weight264.11 g/mol
Exact Mass263.01
IUPAC Namemethyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H11Cl2NO3/c1-16-9(14)4-8(13)6-2-5(11)3-7(12)10(6)15/h2-3,8,15H,4,13H2,1H3/t8-/m1/s1
InChIKeyDISNNIALWLPDEH-MRVPVSSYSA-N
XLogP2.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.11
LogP ≤ 52.26
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-(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
2-(1-amino-2-fluoroethyl)-4,6-dichlorophenol
CID 130059324
2-[(1R)-1-aminobutyl]-4,6-dichlorophenol
CID 130677295
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
methyl (3R)-3-amino-3-(2-chloro-4-fluorophenyl)propanoate
CID 103694392
methyl (3S)-3-amino-3-(3-bromo-2-hydroxy-5-methoxyphenyl)propanoate;hydrochloride
CID 171254310
2-[(1R)-1-aminopentyl]-4,6-dichlorophenol
CID 171197706
2-[(1R)-1-amino-3-fluoropropyl]-4,6-dichlorophenol;hydrochloride
CID 171197715

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (CID 171245408) is methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is COC(=O)C[C@@H](N)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The InChIKey is DISNNIALWLPDEH-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H11Cl2NO3/c1-16-9(14)4-8(13)6-2-5(11)3-7(12)10(6)15/h2-3,8,15H,4,13H2,1H3/t8-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate has a molecular weight of 264.11 g/mol, XLogP of 2.26, 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 is sourced from PubChem (CID 171245408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).