3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid

C15H21NO4 — CID 43593001

IUPAC3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
SMILESCC1(C)CN(CCOc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C15H21NO4/c1-15(2)11-16(7-9-20-15)6-8-19-13-5-3-4-12(10-13)14(17)18/h3-5,10H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyWCWUYWQMAOOKQG-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.87
Rot. Bonds5

About 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid

3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid (PubChem CID 43593001) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
PubChem CID43593001
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
SMILESCC1(C)CN(CCOc2cccc(C(=O)O)c2)CCO1
InChIInChI=1S/C15H21NO4/c1-15(2)11-16(7-9-20-15)6-8-19-13-5-3-4-12(10-13)14(17)18/h3-5,10H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyWCWUYWQMAOOKQG-UHFFFAOYSA-N
XLogP1.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2,2-dimethylmorpholin-4-yl)propoxy]benzoic acid
CID 63068123
4-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592997
1-[3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62432960
2-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid
CID 43592998
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593
3-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]benzoic acid
CID 79188544
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzoic acid
CID 66085716
3-[2-(4-ethyl-4-hydroxypiperidin-1-yl)ethoxy]benzoic acid
CID 136550595
3-[2-[2-(difluoromethyl)-2,6-dimethylmorpholin-4-yl]ethoxy]benzoic acid
CID 136552920
4-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301568
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-[2-(6-cyclobutyl-1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 136550798

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid (CID 43593001) is 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid is CC1(C)CN(CCOc2cccc(C(=O)O)c2)CCO1.
What is the InChIKey of 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid?
The InChIKey is WCWUYWQMAOOKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2)11-16(7-9-20-15)6-8-19-13-5-3-4-12(10-13)14(17)18/h3-5,10H,6-9,11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid?
3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethylmorpholin-4-yl)ethoxy]benzoic acid is sourced from PubChem (CID 43593001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).