3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid

C16H19F2NO4 — CID 91525109

IUPAC3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
SMILESCC1CN(c2c(C=O)cc(CCC(=O)O)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H19F2NO4/c1-9-6-19(7-10(2)23-9)16-12(8-20)5-11(3-4-13(21)22)14(17)15(16)18/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyGMEYYHOQZFUPJH-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.41
Rot. Bonds5

About 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid

3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid (PubChem CID 91525109) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
PubChem CID91525109
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
SMILESCC1CN(c2c(C=O)cc(CCC(=O)O)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H19F2NO4/c1-9-6-19(7-10(2)23-9)16-12(8-20)5-11(3-4-13(21)22)14(17)15(16)18/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22)
InChIKeyGMEYYHOQZFUPJH-UHFFFAOYSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
CID 91527245
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(pyridine-2-carbonyl)benzaldehyde
CID 87369152
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-(1,3,4-thiadiazol-2-yl)benzaldehyde
CID 87772207
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
CID 98041521
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 86646500
2-(2,6-dimethylmorpholin-4-yl)-3,4-difluoro-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethynyl]benzaldehyde
CID 91334167
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3,4-difluoro-5-(2-pyrazin-2-ylethynyl)benzaldehyde
CID 86646511
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methoxy-2-methyl-3H-1,2-benzoxazol-2-ium-5-carbaldehyde
CID 90755404
5-[2-(1-benzothiophen-2-yl)ethynyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3,4-difluorobenzaldehyde
CID 87473443
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
CID 87368803

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid?
The IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid (CID 91525109) is 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid is CC1CN(c2c(C=O)cc(CCC(=O)O)c(F)c2F)CC(C)O1.
What is the InChIKey of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid?
The InChIKey is GMEYYHOQZFUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-9-6-19(7-10(2)23-9)16-12(8-20)5-11(3-4-13(21)22)14(17)15(16)18/h5,8-10H,3-4,6-7H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid?
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid has a molecular weight of 327.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid is sourced from PubChem (CID 91525109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).