ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate

C11H13Br2NO3 — CID 171200015

IUPACethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H13Br2NO3/c1-2-17-10(15)5-9(14)6-3-7(12)11(16)8(13)4-6/h3-4,9,16H,2,5,14H2,1H3/t9-/m1/s1
InChIKeyRSULLTQXGSGBLW-SECBINFHSA-N
MW367.04 g/mol
LogP2.87
Rot. Bonds4

About ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate

ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate (PubChem CID 171200015) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
PubChem CID171200015
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Nameethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](N)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H13Br2NO3/c1-2-17-10(15)5-9(14)6-3-7(12)11(16)8(13)4-6/h3-4,9,16H,2,5,14H2,1H3/t9-/m1/s1
InChIKeyRSULLTQXGSGBLW-SECBINFHSA-N
XLogP2.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate;hydrochloride
CID 171219544
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate
CID 78974740
ethyl (3S)-3-amino-3-(3,5-dimethylphenyl)propanoate;hydrochloride
CID 171221735
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 3-amino-3-(3-bromophenyl)propanoate;hydrochloride
CID 130177192
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl (3R)-3-amino-3-(3-hydroxyphenyl)propanoate
CID 686204
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
ethyl (3S)-3-amino-3-(2-bromo-5-methoxyphenyl)propanoate;hydrochloride
CID 171224445
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate (CID 171200015) is ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate is CCOC(=O)C[C@@H](N)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
The InChIKey is RSULLTQXGSGBLW-SECBINFHSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c1-2-17-10(15)5-9(14)6-3-7(12)11(16)8(13)4-6/h3-4,9,16H,2,5,14H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate?
ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate has a molecular weight of 367.04 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 171200015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).