methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate

C10H11BrFNO3 — CID 170884169

IUPACmethyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(Br)c(F)cc1O
InChIInChI=1S/C10H11BrFNO3/c1-16-10(15)8(13)3-5-2-6(11)7(12)4-9(5)14/h2,4,8,14H,3,13H2,1H3
InChIKeyCDAYYOAQJKMKCW-UHFFFAOYSA-N
MW292.10 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate

methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate (PubChem CID 170884169) has the molecular formula C10H11BrFNO3 and a molecular weight of 292.10 g/mol. Its IUPAC name is methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
PubChem CID170884169
Molecular FormulaC10H11BrFNO3
Molecular Weight292.10 g/mol
Exact Mass290.99
IUPAC Namemethyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(Br)c(F)cc1O
InChIInChI=1S/C10H11BrFNO3/c1-16-10(15)8(13)3-5-2-6(11)7(12)4-9(5)14/h2,4,8,14H,3,13H2,1H3
InChIKeyCDAYYOAQJKMKCW-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884170
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
CID 102855684
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate (CID 170884169) is methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate is COC(=O)C(N)Cc1cc(Br)c(F)cc1O.
What is the InChIKey of methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
The InChIKey is CDAYYOAQJKMKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO3/c1-16-10(15)8(13)3-5-2-6(11)7(12)4-9(5)14/h2,4,8,14H,3,13H2,1H3.
What are the key properties of methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate?
methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate has a molecular weight of 292.10 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 170884169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).