2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid

C13H16BrNO3 — CID 82095248

IUPAC2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid
SMILESO=C(O)C(CN1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c14-11-3-1-10(2-4-11)12(13(16)17)9-15-5-7-18-8-6-15/h1-4,12H,5-9H2,(H,16,17)
InChIKeyXCWIXEITUKKGCY-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.95
Rot. Bonds4

About 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid

2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid (PubChem CID 82095248) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid
PubChem CID82095248
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid
SMILESO=C(O)C(CN1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3/c14-11-3-1-10(2-4-11)12(13(16)17)9-15-5-7-18-8-6-15/h1-4,12H,5-9H2,(H,16,17)
InChIKeyXCWIXEITUKKGCY-UHFFFAOYSA-N
XLogP1.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(4-bromophenyl)-2-morpholin-4-ylacetic acid
CID 93297485
3-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 117243283
2-phenyl-3-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 119031136
2-phenyl-3-(4-phenylpiperazin-1-yl)propanoic acid
CID 19433570
2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822
2-(2-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 82091723
2-phenyl-3-piperidin-1-ylpropanoic acid;hydrochloride
CID 67449753
1-(4-bromophenyl)-2-morpholin-4-ylethanone;hydrochloride
CID 24747690
(E)-4-(4-bromophenyl)-1-morpholin-4-ylbut-3-en-2-ol
CID 11971886
2-(4-ethylphenyl)-3-piperidin-1-ylpropanoic acid
CID 82090555
(2S)-2-(4-chlorophenyl)-4-methyl-1-(1,4-oxazepan-4-yl)pentan-3-one
CID 59670900
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid (CID 82095248) is 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid is O=C(O)C(CN1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid?
The InChIKey is XCWIXEITUKKGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-11-3-1-10(2-4-11)12(13(16)17)9-15-5-7-18-8-6-15/h1-4,12H,5-9H2,(H,16,17).
What are the key properties of 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid?
2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid has a molecular weight of 314.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 82095248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).