3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid

C14H15F2NO4 — CID 122065502

IUPAC3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCOC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO4/c1-8(14(19)20)13(18)17-4-5-21-12(7-17)9-2-3-10(15)11(16)6-9/h2-3,6,8,12H,4-5,7H2,1H3,(H,19,20)
InChIKeyZWFXBHWYUIKDBS-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.59
Rot. Bonds3

About 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid

3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid (PubChem CID 122065502) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
PubChem CID122065502
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N1CCOC(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C14H15F2NO4/c1-8(14(19)20)13(18)17-4-5-21-12(7-17)9-2-3-10(15)11(16)6-9/h2-3,6,8,12H,4-5,7H2,1H3,(H,19,20)
InChIKeyZWFXBHWYUIKDBS-UHFFFAOYSA-N
XLogP1.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.59
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-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
CID 122066523
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 120668196
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668195
(2S)-2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]-3-phenylpropan-1-one;hydrochloride
CID 119315582
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315578
(2S)-2-(3,4-difluorophenyl)-N-[(1R,2R)-2-methylcyclopropyl]morpholine-4-carboxamide
CID 129425263
2-bromo-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 107904527
(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
CID 99849922
[2-(3,4-difluorophenyl)morpholin-4-yl]-[(2R,3S)-2-methylmorpholin-3-yl]methanone;hydrochloride
CID 120930572
(2R)-2-amino-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119112319
(2S)-2-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]morpholine-4-carboxamide
CID 99773840
[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 124605948

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid (CID 122065502) is 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N1CCOC(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid?
The InChIKey is ZWFXBHWYUIKDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-8(14(19)20)13(18)17-4-5-21-12(7-17)9-2-3-10(15)11(16)6-9/h2-3,6,8,12H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid?
3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid has a molecular weight of 299.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).