3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid

C16H23NO3 — CID 84758638

IUPAC3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
SMILESCC1CN(Cc2ccc(CCC(=O)O)cc2)CC(C)O1
InChIInChI=1S/C16H23NO3/c1-12-9-17(10-13(2)20-12)11-15-5-3-14(4-6-15)7-8-16(18)19/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)
InChIKeyZYYHYOFULXJQHX-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.31
Rot. Bonds5

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

3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid (PubChem CID 84758638) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
PubChem CID84758638
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
SMILESCC1CN(Cc2ccc(CCC(=O)O)cc2)CC(C)O1
InChIInChI=1S/C16H23NO3/c1-12-9-17(10-13(2)20-12)11-15-5-3-14(4-6-15)7-8-16(18)19/h3-6,12-13H,7-11H2,1-2H3,(H,18,19)
InChIKeyZYYHYOFULXJQHX-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758606
3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-methylamino]propanoic acid
CID 119362913
2-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]ethanamine
CID 104959118
2-[4-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]phenyl]acetic acid
CID 102933414
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 55637143
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
N-(dicyclopropylmethyl)-4-[(2,6-dimethylmorpholin-4-yl)methyl]benzamide
CID 47027087
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
CID 7258532
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 24703494
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
3-[4-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340995
(2S)-2-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]benzoyl]-methylamino]propanoic acid
CID 125151546

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid (CID 84758638) is 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid is CC1CN(Cc2ccc(CCC(=O)O)cc2)CC(C)O1.
What is the InChIKey of 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
The InChIKey is ZYYHYOFULXJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-9-17(10-13(2)20-12)11-15-5-3-14(4-6-15)7-8-16(18)19/h3-6,12-13H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 84758638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).