3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

C12H18N2O4 — CID 65332440

IUPAC3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(C2CCCOC2)no1
InChIInChI=1S/C12H18N2O4/c1-8(6-11(15)16)5-10-13-12(14-18-10)9-3-2-4-17-7-9/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyVOQJHPJESWIICA-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.62
Rot. Bonds5

About 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid

3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 65332440) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID65332440
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(C2CCCOC2)no1
InChIInChI=1S/C12H18N2O4/c1-8(6-11(15)16)5-10-13-12(14-18-10)9-3-2-4-17-7-9/h8-9H,2-7H2,1H3,(H,15,16)
InChIKeyVOQJHPJESWIICA-UHFFFAOYSA-N
XLogP1.62
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65329891
3-methyl-4-[3-(3-methylcyclopentyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65400431
2,3-dimethyl-2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65332110
5-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 65332109
4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65333430
4-[3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65406523
3-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 65332325
2-[[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 65333525
N-[1-cyclopropyl-2-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 65334140
5-[(2R)-2-methylsulfanylpropyl]-3-[(3S)-oxolan-3-yl]-1,2,4-oxadiazole
CID 129392990
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)propan-2-ol
CID 63345119
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570784

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 65332440) is 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(C2CCCOC2)no1.
What is the InChIKey of 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is VOQJHPJESWIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-8(6-11(15)16)5-10-13-12(14-18-10)9-3-2-4-17-7-9/h8-9H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(oxan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 65332440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).