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

C10H10Br2FNO3 — CID 170884170

IUPACmethyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(Br)c(F)c(Br)c1O
InChIInChI=1S/C10H10Br2FNO3/c1-17-10(16)6(14)3-4-2-5(11)8(13)7(12)9(4)15/h2,6,15H,3,14H2,1H3
InChIKeyQCSFEHIFKQILHQ-UHFFFAOYSA-N
MW371.00 g/mol
LogP2.10
Rot. Bonds3

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

methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate (PubChem CID 170884170) has the molecular formula C10H10Br2FNO3 and a molecular weight of 371.00 g/mol. Its IUPAC name is methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
PubChem CID170884170
Molecular FormulaC10H10Br2FNO3
Molecular Weight371.00 g/mol
Exact Mass368.90
IUPAC Namemethyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate
SMILESCOC(=O)C(N)Cc1cc(Br)c(F)c(Br)c1O
InChIInChI=1S/C10H10Br2FNO3/c1-17-10(16)6(14)3-4-2-5(11)8(13)7(12)9(4)15/h2,6,15H,3,14H2,1H3
InChIKeyQCSFEHIFKQILHQ-UHFFFAOYSA-N
XLogP2.10
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.00
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl (2R)-2-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoate
CID 171238105
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663
methyl 2-amino-3-(2,4,5-trihydroxyphenyl)propanoate
CID 170883293
methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
CID 170884303
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl 2-amino-3-(2,4-difluoro-5-iodo-3-methoxyphenyl)propanoate
CID 177062658
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
2-amino-3-(5-bromo-2,3-difluoro-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 136574243
methyl (2S)-2-amino-3-(2,3-difluoro-4-methoxyphenyl)propanoate
CID 171238466

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate (CID 170884170) is methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate is COC(=O)C(N)Cc1cc(Br)c(F)c(Br)c1O.
What is the InChIKey of methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate?
The InChIKey is QCSFEHIFKQILHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Br2FNO3/c1-17-10(16)6(14)3-4-2-5(11)8(13)7(12)9(4)15/h2,6,15H,3,14H2,1H3.
What are the key properties of methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate?
methyl 2-amino-3-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate has a molecular weight of 371.00 g/mol, XLogP of 2.10, 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-(3,5-dibromo-4-fluoro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 170884170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).