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

C16H23NO3 — CID 84758606

IUPAC3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
SMILESCC1CN(Cc2cccc(CCC(=O)O)c2)CC(C)O1
InChIInChI=1S/C16H23NO3/c1-12-9-17(10-13(2)20-12)11-15-5-3-4-14(8-15)6-7-16(18)19/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,18,19)
InChIKeyMQGVPSXLXKBNNH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.31
Rot. Bonds5

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

3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid (PubChem CID 84758606) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
PubChem CID84758606
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
SMILESCC1CN(Cc2cccc(CCC(=O)O)c2)CC(C)O1
InChIInChI=1S/C16H23NO3/c1-12-9-17(10-13(2)20-12)11-15-5-3-4-14(8-15)6-7-16(18)19/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,18,19)
InChIKeyMQGVPSXLXKBNNH-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-[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid
CID 84758638
(2S,6R)-4-[(3-bromophenyl)methyl]-2,6-dimethylmorpholine
CID 779466
2-[2-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 82032239
N-[[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 62438146
3-[3-[[2-(2,6-dimethylmorpholin-4-yl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076921
3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 29430254
3-[[4-[2-(2,6-dimethylmorpholin-4-yl)ethyl]piperidin-1-yl]methyl]benzoic acid
CID 122029346
3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoyl]-methylamino]propanoic acid
CID 119362913
3-[[2-(hydroxymethyl)-6-methylmorpholin-4-yl]methyl]benzamide
CID 102935603
[4-[(3-chlorophenyl)methyl]-6-methylmorpholin-2-yl]methanol
CID 102935440
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoic acid
CID 7258532
[5-[[3-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]anilino]methyl]furan-2-yl]methanol
CID 97093121

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid (CID 84758606) is 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid is CC1CN(Cc2cccc(CCC(=O)O)c2)CC(C)O1.
What is the InChIKey of 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
The InChIKey is MQGVPSXLXKBNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-9-17(10-13(2)20-12)11-15-5-3-4-14(8-15)6-7-16(18)19/h3-5,8,12-13H,6-7,9-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid?
3-[3-[(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-[3-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 84758606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).