ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate

C13H18BrNO4 — CID 103261940

IUPACethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H18BrNO4/c1-3-19-13(17)7-10(16)8-15-9-4-5-11(14)12(6-9)18-2/h4-6,10,15-16H,3,7-8H2,1-2H3
InChIKeyVEPJNLRPFMAWDG-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.18
Rot. Bonds7

About ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate

ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate (PubChem CID 103261940) has the molecular formula C13H18BrNO4 and a molecular weight of 332.19 g/mol. Its IUPAC name is ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
PubChem CID103261940
Molecular FormulaC13H18BrNO4
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Nameethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNc1ccc(Br)c(OC)c1
InChIInChI=1S/C13H18BrNO4/c1-3-19-13(17)7-10(16)8-15-9-4-5-11(14)12(6-9)18-2/h4-6,10,15-16H,3,7-8H2,1-2H3
InChIKeyVEPJNLRPFMAWDG-UHFFFAOYSA-N
XLogP2.18
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-bromo-3-methoxyanilino)butanoate
CID 82867925
3-(4-bromo-3-methoxyanilino)-2-methylpropanamide
CID 82867694
3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
1-(4-bromo-3-methoxyanilino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 82860837
ethyl 3-hydroxy-4-(3-iodoanilino)butanoate
CID 103236703
1-(4-bromo-3-methoxyanilino)-3-pyrazol-1-ylpropan-2-ol
CID 82868105
2-(4-bromo-3-methoxyanilino)-N-carbamoylacetamide
CID 79493197
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
2-acetamido-3-(4-bromo-3-methoxyanilino)propanoic acid
CID 82867449
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
3-(4-bromo-3-methoxyanilino)-N'-hydroxy-2-methylpropanimidamide
CID 82868251
ethyl 4-(3,5-dichloro-4-fluoroanilino)-3-hydroxybutanoate
CID 107575620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate (CID 103261940) is ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate is CCOC(=O)CC(O)CNc1ccc(Br)c(OC)c1.
What is the InChIKey of ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate?
The InChIKey is VEPJNLRPFMAWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4/c1-3-19-13(17)7-10(16)8-15-9-4-5-11(14)12(6-9)18-2/h4-6,10,15-16H,3,7-8H2,1-2H3.
What are the key properties of ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate?
ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate has a molecular weight of 332.19 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromo-3-methoxyanilino)-3-hydroxybutanoate is sourced from PubChem (CID 103261940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).