3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid

C13H15NO4 — CID 102537714

IUPAC3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H15NO4/c15-12(14-6-8-18-9-7-14)11(13(16)17)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)
InChIKeyBFHYVSFLHMZLSO-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.71
Rot. Bonds3

About 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid

3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid (PubChem CID 102537714) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
PubChem CID102537714
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)N1CCOCC1)c1ccccc1
InChIInChI=1S/C13H15NO4/c15-12(14-6-8-18-9-7-14)11(13(16)17)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17)
InChIKeyBFHYVSFLHMZLSO-UHFFFAOYSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-morpholin-4-yl-2-phenylethanone
CID 24701957
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanethioamide
CID 62972948
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
3-amino-1-(1,4-oxazepan-4-yl)-2-phenylpropan-1-one
CID 55139401
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
2-(4-hydroxypiperidin-1-yl)-1-morpholin-4-yl-2-phenylethanone
CID 42886214
(5S)-6-morpholin-4-yl-6-oxo-5-phenylhexanamide
CID 67937720
2-chloro-1-morpholin-4-yl-4-phenylpentan-1-one
CID 55047533
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid (CID 102537714) is 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid is O=C(O)C(C(=O)N1CCOCC1)c1ccccc1.
What is the InChIKey of 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid?
The InChIKey is BFHYVSFLHMZLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-12(14-6-8-18-9-7-14)11(13(16)17)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17).
What are the key properties of 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid?
3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 102537714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).