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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Related Compounds

CID 689155
CID 689155
CID 5307115
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CID 24878723
CID 24878723
CID 6484065
CID 6484065
CID 45268613
CID 45268613
CID 162655443
CID 162655443
CID 162661015
CID 162661015
CID 6488375
CID 6488375
CID 10561291
CID 10561291
CID 56668736
CID 56668736
CID 817374
CID 817374
CID 1362494
CID 1362494

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).