3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid

C15H21NO4 — CID 114777343

IUPAC3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)CC(CO)O1
InChIInChI=1S/C15H21NO4/c1-15(2)10-16(8-13(9-17)20-15)7-11-4-3-5-12(6-11)14(18)19/h3-6,13,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyILOIIMRFTRTZPJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.36
Rot. Bonds4

About 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid

3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid (PubChem CID 114777343) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
PubChem CID114777343
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
SMILESCC1(C)CN(Cc2cccc(C(=O)O)c2)CC(CO)O1
InChIInChI=1S/C15H21NO4/c1-15(2)10-16(8-13(9-17)20-15)7-11-4-3-5-12(6-11)14(18)19/h3-6,13,17H,7-10H2,1-2H3,(H,18,19)
InChIKeyILOIIMRFTRTZPJ-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

4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777324
[6,6-dimethyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 114779835
1-(3-chlorophenyl)-2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]ethanone
CID 114777497
[6,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanol
CID 114779633
3-[[2,2,6-trimethyl-6-(trifluoromethyl)morpholin-4-yl]methyl]benzoic acid
CID 122034789
[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-[3-(methoxymethyl)phenyl]methanone
CID 114778947
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
(6R)-4-benzyl-6-(bromomethyl)-2,2-dimethylmorpholine
CID 154725513
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
[4-[(5-bromothiophen-3-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779935
3-[(2-benzylmorpholin-4-yl)methyl]benzoic acid
CID 122032440

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid (CID 114777343) is 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid is CC1(C)CN(Cc2cccc(C(=O)O)c2)CC(CO)O1.
What is the InChIKey of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
The InChIKey is ILOIIMRFTRTZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)10-16(8-13(9-17)20-15)7-11-4-3-5-12(6-11)14(18)19/h3-6,13,17H,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid?
3-[[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 3-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 114777343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).