(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid

C18H21N3O6 — CID 129469084

IUPAC(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCO[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C18H21N3O6/c1-2-25-13-5-3-12(4-6-13)17-19-15(27-20-17)7-8-16(22)21-9-10-26-14(11-21)18(23)24/h3-6,14H,2,7-11H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyUWXCQOGJOBRDPW-AWEZNQCLSA-N
MW375.38 g/mol
LogP1.38
Rot. Bonds7

About (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid (PubChem CID 129469084) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
PubChem CID129469084
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
SMILESCCOc1ccc(-c2noc(CCC(=O)N3CCO[C@H](C(=O)O)C3)n2)cc1
InChIInChI=1S/C18H21N3O6/c1-2-25-13-5-3-12(4-6-13)17-19-15(27-20-17)7-8-16(22)21-9-10-26-14(11-21)18(23)24/h3-6,14H,2,7-11H2,1H3,(H,23,24)/t14-/m0/s1
InChIKeyUWXCQOGJOBRDPW-AWEZNQCLSA-N
XLogP1.38
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239254
(3R,4R)-4-cyclopropyl-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 120979850
4-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid
CID 119239171
1-(2,6-dimethylmorpholin-4-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570142
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 39581689
4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-3-carboxylic acid
CID 119216683
(2S)-4-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]morpholine-2-carboxylic acid
CID 129467091
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperidine-2-carboxylic acid
CID 119176152
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 120815110

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid (CID 129469084) is (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid is CCOc1ccc(-c2noc(CCC(=O)N3CCO[C@H](C(=O)O)C3)n2)cc1.
What is the InChIKey of (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid?
The InChIKey is UWXCQOGJOBRDPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-2-25-13-5-3-12(4-6-13)17-19-15(27-20-17)7-8-16(22)21-9-10-26-14(11-21)18(23)24/h3-6,14H,2,7-11H2,1H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid has a molecular weight of 375.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 129469084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).