methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate

C10H11BrFNO3 — CID 171256964

IUPACmethyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(F)c(Br)c1O
InChIInChI=1S/C10H11BrFNO3/c1-16-8(14)4-7(13)5-2-3-6(12)9(11)10(5)15/h2-3,7,15H,4,13H2,1H3/t7-/m1/s1
InChIKeyQPRKAGSOHSNGBS-SSDOTTSWSA-N
MW292.10 g/mol
LogP1.86
Rot. Bonds3

About methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate

methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate (PubChem CID 171256964) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
PubChem CID171256964
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Namemethyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C[C@@H](N)c1ccc(F)c(Br)c1O
InChIInChI=1S/C10H11BrFNO3/c1-16-8(14)4-7(13)5-2-3-6(12)9(11)10(5)15/h2-3,7,15H,4,13H2,1H3/t7-/m1/s1
InChIKeyQPRKAGSOHSNGBS-SSDOTTSWSA-N
XLogP1.86
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 51.86
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 (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
methyl 3-amino-3-(2-fluoro-5-methylphenyl)propanoate
CID 103846565
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019
methyl (3R)-3-amino-3-(2,5-difluorophenyl)propanoate;hydrochloride
CID 171247795
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate;hydrochloride
CID 171243020
6-[(1R)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 131211532
6-[(1S)-1-aminobut-3-enyl]-2-bromo-3-fluorophenol
CID 130806138
methyl (3S)-3-amino-3-(3,4-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171253992
methyl 3-amino-3-(2,3-difluorophenyl)propanoate
CID 63668898
methyl (3S)-3-amino-3-(3-bromo-2-fluorophenyl)propanoate;hydrochloride
CID 171240901
methyl (3S)-3-amino-3-[3-fluoro-2-hydroxy-6-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171255740

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate (CID 171256964) is methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate is COC(=O)C[C@@H](N)c1ccc(F)c(Br)c1O.
What is the InChIKey of methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
The InChIKey is QPRKAGSOHSNGBS-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c1-16-8(14)4-7(13)5-2-3-6(12)9(11)10(5)15/h2-3,7,15H,4,13H2,1H3/t7-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate has a molecular weight of 292.10 g/mol, XLogP of 1.86, 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-bromo-4-fluoro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 171256964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).