ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate

C11H14BrNO3 — CID 170884939

IUPACethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(O)ccc1Br
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(15)10(13)6-7-5-8(14)3-4-9(7)12/h3-5,10,14H,2,6,13H2,1H3
InChIKeyPCXBYBBKOKAWRC-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.59
Rot. Bonds4

About ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate

ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate (PubChem CID 170884939) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
PubChem CID170884939
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1cc(O)ccc1Br
InChIInChI=1S/C11H14BrNO3/c1-2-16-11(15)10(13)6-7-5-8(14)3-4-9(7)12/h3-5,10,14H,2,6,13H2,1H3
InChIKeyPCXBYBBKOKAWRC-UHFFFAOYSA-N
XLogP1.59
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate (CID 170884939) is ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate is CCOC(=O)C(N)Cc1cc(O)ccc1Br.
What is the InChIKey of ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate?
The InChIKey is PCXBYBBKOKAWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-16-11(15)10(13)6-7-5-8(14)3-4-9(7)12/h3-5,10,14H,2,6,13H2,1H3.
What are the key properties of ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate?
ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate has a molecular weight of 288.14 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2-bromo-5-hydroxyphenyl)propanoate is sourced from PubChem (CID 170884939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).