4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid

C12H20N2O4 — CID 116704790

IUPAC4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
SMILESCCOC(CC)c1noc(CC(C)CC(=O)O)n1
InChIInChI=1S/C12H20N2O4/c1-4-9(17-5-2)12-13-10(18-14-12)6-8(3)7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyPEMVUFJGBQLFJG-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.21
Rot. Bonds8

About 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid

4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid (PubChem CID 116704790) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
PubChem CID116704790
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
SMILESCCOC(CC)c1noc(CC(C)CC(=O)O)n1
InChIInChI=1S/C12H20N2O4/c1-4-9(17-5-2)12-13-10(18-14-12)6-8(3)7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyPEMVUFJGBQLFJG-UHFFFAOYSA-N
XLogP2.21
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526944
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116732531
1-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 116704774
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 116732543
N-[[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116702156
3-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 116702101
1-cyclopentyl-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 116733127
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 116732879
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 62943721
1-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 102660564
1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116733200
(1S,2S)-1-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900343

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The IUPAC name of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid (CID 116704790) is 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid.
What is the SMILES notation for 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The canonical SMILES for 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid is CCOC(CC)c1noc(CC(C)CC(=O)O)n1.
What is the InChIKey of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
The InChIKey is PEMVUFJGBQLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-9(17-5-2)12-13-10(18-14-12)6-8(3)7-11(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid?
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid is sourced from PubChem (CID 116704790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).