ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate

C16H22BrNO3 — CID 66481310

IUPACethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate
SMILESCCOC(=O)CC(c1ccc(Br)c(C)c1)N1CCOCC1
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)11-15(18-6-8-20-9-7-18)13-4-5-14(17)12(2)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyALXYQFMILAEYIM-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.08
Rot. Bonds5

About ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate

ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate (PubChem CID 66481310) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate
PubChem CID66481310
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Nameethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate
SMILESCCOC(=O)CC(c1ccc(Br)c(C)c1)N1CCOCC1
InChIInChI=1S/C16H22BrNO3/c1-3-21-16(19)11-15(18-6-8-20-9-7-18)13-4-5-14(17)12(2)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3
InChIKeyALXYQFMILAEYIM-UHFFFAOYSA-N
XLogP3.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate?
The IUPAC name of ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate (CID 66481310) is ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate?
The canonical SMILES for ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate is CCOC(=O)CC(c1ccc(Br)c(C)c1)N1CCOCC1.
What is the InChIKey of ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate?
The InChIKey is ALXYQFMILAEYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-3-21-16(19)11-15(18-6-8-20-9-7-18)13-4-5-14(17)12(2)10-13/h4-5,10,15H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate?
ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate has a molecular weight of 356.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate is sourced from PubChem (CID 66481310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).