3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid

C17H22FNO4 — CID 82098857

IUPAC3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
SMILESCC1CN(CC(CC(=O)O)C(=O)c2ccc(F)cc2)CC(C)O1
InChIInChI=1S/C17H22FNO4/c1-11-8-19(9-12(2)23-11)10-14(7-16(20)21)17(22)13-3-5-15(18)6-4-13/h3-6,11-12,14H,7-10H2,1-2H3,(H,20,21)
InChIKeyVQAPWOGZRVKWBO-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.21
Rot. Bonds6

About 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid

3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid (PubChem CID 82098857) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
PubChem CID82098857
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Name3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid
SMILESCC1CN(CC(CC(=O)O)C(=O)c2ccc(F)cc2)CC(C)O1
InChIInChI=1S/C17H22FNO4/c1-11-8-19(9-12(2)23-11)10-14(7-16(20)21)17(22)13-3-5-15(18)6-4-13/h3-6,11-12,14H,7-10H2,1-2H3,(H,20,21)
InChIKeyVQAPWOGZRVKWBO-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid (CID 82098857) is 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid is CC1CN(CC(CC(=O)O)C(=O)c2ccc(F)cc2)CC(C)O1.
What is the InChIKey of 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
The InChIKey is VQAPWOGZRVKWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-11-8-19(9-12(2)23-11)10-14(7-16(20)21)17(22)13-3-5-15(18)6-4-13/h3-6,11-12,14H,7-10H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid?
3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid has a molecular weight of 323.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylmorpholin-4-yl)methyl]-4-(4-fluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82098857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).