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

C16H21F2NO4 — CID 91527245

IUPAC3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
SMILESCC1CN(c2c(CO)cc(CCC(=O)O)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H21F2NO4/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/h5,9-10,20H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyPDPGNFSLYLDCGO-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.09
Rot. Bonds5

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

3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid (PubChem CID 91527245) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
PubChem CID91527245
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
SMILESCC1CN(c2c(CO)cc(CCC(=O)O)c(F)c2F)CC(C)O1
InChIInChI=1S/C16H21F2NO4/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/h5,9-10,20H,3-4,6-8H2,1-2H3,(H,21,22)
InChIKeyPDPGNFSLYLDCGO-UHFFFAOYSA-N
XLogP2.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid (CID 91527245) is 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid is CC1CN(c2c(CO)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-(hydroxymethyl)phenyl]propanoic acid?
The InChIKey is PDPGNFSLYLDCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/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/h5,9-10,20H,3-4,6-8H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid?
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid has a molecular weight of 329.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 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-(hydroxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 91527245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).