3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid

C14H18BrNO3 — CID 105403444

IUPAC3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)N2CCOCC2)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-10-2-3-11(8-12(10)15)13(9-14(17)18)16-4-6-19-7-5-16/h2-3,8,13H,4-7,9H2,1H3,(H,17,18)
InChIKeyFSAOSHSQTSOGCL-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.61
Rot. Bonds4

About 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid

3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid (PubChem CID 105403444) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid
PubChem CID105403444
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)N2CCOCC2)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-10-2-3-11(8-12(10)15)13(9-14(17)18)16-4-6-19-7-5-16/h2-3,8,13H,4-7,9H2,1H3,(H,17,18)
InChIKeyFSAOSHSQTSOGCL-UHFFFAOYSA-N
XLogP2.61
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528121
3-(4-bromo-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 81440796
ethyl 3-(4-bromo-3-methylphenyl)-3-morpholin-4-ylpropanoate
CID 66481310
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513
3-(4-chloro-3-fluorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64528321
ethyl 3-(3-bromo-4-fluorophenyl)-3-morpholin-4-ylpropanoate
CID 64528413
3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 64527154
(3R)-3-(4-methoxyphenyl)-3-morpholin-4-ylpropanoic acid
CID 8022836
3-(3,5-dichlorophenyl)-3-morpholin-4-ylpropanoic acid
CID 64526353
3-(2,3-dimethylphenyl)-3-morpholin-4-ylpropanoic acid
CID 64526750
3-(4,5-dibromothiophen-2-yl)-3-morpholin-4-ylpropanoic acid
CID 102844841
4-(4-methylphenyl)-4-morpholin-4-ylbutan-2-one
CID 82130931

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid?
The IUPAC name of 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid (CID 105403444) is 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid is Cc1ccc(C(CC(=O)O)N2CCOCC2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid?
The InChIKey is FSAOSHSQTSOGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-10-2-3-11(8-12(10)15)13(9-14(17)18)16-4-6-19-7-5-16/h2-3,8,13H,4-7,9H2,1H3,(H,17,18).
What are the key properties of 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid?
3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methylphenyl)-3-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 105403444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).