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

C15H18N2O4 — CID 103500443

IUPAC3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCOc1ccccc1Cc1noc(C(C)C(C)C(=O)O)n1
InChIInChI=1S/C15H18N2O4/c1-9(10(2)15(18)19)14-16-13(17-21-14)8-11-6-4-5-7-12(11)20-3/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyBQSZUWYOIWCDPT-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.49
Rot. Bonds6

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

3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (PubChem CID 103500443) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
PubChem CID103500443
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCOc1ccccc1Cc1noc(C(C)C(C)C(=O)O)n1
InChIInChI=1S/C15H18N2O4/c1-9(10(2)15(18)19)14-16-13(17-21-14)8-11-6-4-5-7-12(11)20-3/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyBQSZUWYOIWCDPT-UHFFFAOYSA-N
XLogP2.49
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (CID 103500443) is 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is COc1ccccc1Cc1noc(C(C)C(C)C(=O)O)n1.
What is the InChIKey of 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The InChIKey is BQSZUWYOIWCDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-9(10(2)15(18)19)14-16-13(17-21-14)8-11-6-4-5-7-12(11)20-3/h4-7,9-10H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid has a molecular weight of 290.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is sourced from PubChem (CID 103500443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).