4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid

C15H21NO4 — CID 114777324

IUPAC4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)cc2)CC(CO)O1
InChIInChI=1S/C15H21NO4/c1-15(2)10-16(8-13(9-17)20-15)7-11-3-5-12(6-4-11)14(18)19/h3-6,13,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyCDGKREABUHLWEX-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.36
Rot. Bonds4

About 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid

4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid (PubChem CID 114777324) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
PubChem CID114777324
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2ccc(C(=O)O)cc2)CC(CO)O1
InChIInChI=1S/C15H21NO4/c1-15(2)10-16(8-13(9-17)20-15)7-11-3-5-12(6-4-11)14(18)19/h3-6,13,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyCDGKREABUHLWEX-UHFFFAOYSA-N
XLogP1.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777343
[6,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanol
CID 114779633
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-1-(4-methylsulfanylphenyl)ethanone
CID 114777499
4-[[(6R)-6-(methoxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]-N-methylbenzamide
CID 129483089
1-(3-chlorophenyl)-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114777497
5-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]-1-methylpyrazole-4-carboxylic acid
CID 114777296
[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 114779835
[6,6-dimethyl-4-(2-phenylethyl)morpholin-2-yl]methanol
CID 114779799
2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]acetamide
CID 114779554
[4-[(1-ethylpyrazol-4-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779993
(4-ethylphenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114778923

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid (CID 114777324) is 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid is CC1(C)CN(Cc2ccc(C(=O)O)cc2)CC(CO)O1.
What is the InChIKey of 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
The InChIKey is CDGKREABUHLWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)10-16(8-13(9-17)20-15)7-11-3-5-12(6-4-11)14(18)19/h3-6,13,17H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 114777324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).