4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid

C13H17NO4 — CID 81205300

IUPAC4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCOC(CO)C2)cc1
InChIInChI=1S/C13H17NO4/c15-9-12-8-14(5-6-18-12)7-10-1-3-11(4-2-10)13(16)17/h1-4,12,15H,5-9H2,(H,16,17)
InChIKeyMDLNFMDEELXZIW-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.58
Rot. Bonds4

About 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid

4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid (PubChem CID 81205300) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
PubChem CID81205300
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCOC(CO)C2)cc1
InChIInChI=1S/C13H17NO4/c15-9-12-8-14(5-6-18-12)7-10-1-3-11(4-2-10)13(16)17/h1-4,12,15H,5-9H2,(H,16,17)
InChIKeyMDLNFMDEELXZIW-UHFFFAOYSA-N
XLogP0.58
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4-benzylmorpholin-2-yl]methanol;hydrochloride
CID 132648231
[4-[(4-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 79833713
[4-(pyridin-4-ylmethyl)morpholin-2-yl]methanol
CID 79841050
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
4-[[[2-[(2R)-4-benzylmorpholin-2-yl]acetyl]amino]methyl]benzoic acid
CID 124703826
(4-benzylmorpholin-2-yl)methanol;4-benzyl-1,4-oxazepane
CID 66663131
4-[[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methyl]benzoic acid
CID 114777324
2-[4-[(4-methylphenyl)methyl]morpholin-2-yl]acetic acid
CID 66433866
3-(4-benzylmorpholin-2-yl)propan-1-ol
CID 23079673
[4-[(4-amino-3-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 81205798
[4-[(3-bromo-4-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79833294
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid (CID 81205300) is 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCOC(CO)C2)cc1.
What is the InChIKey of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid?
The InChIKey is MDLNFMDEELXZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c15-9-12-8-14(5-6-18-12)7-10-1-3-11(4-2-10)13(16)17/h1-4,12,15H,5-9H2,(H,16,17).
What are the key properties of 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid?
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid has a molecular weight of 251.28 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 81205300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).