3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid

C16H20N2O3 — CID 63717960

IUPAC3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid
SMILESCCC(C)c1noc(CC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H20N2O3/c1-4-11(2)14-17-13(21-18-14)10-16(3,15(19)20)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,20)
InChIKeyPRMNXFGVQAWDGP-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.17
Rot. Bonds6

About 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid

3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid (PubChem CID 63717960) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid
PubChem CID63717960
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid
SMILESCCC(C)c1noc(CC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H20N2O3/c1-4-11(2)14-17-13(21-18-14)10-16(3,15(19)20)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,20)
InChIKeyPRMNXFGVQAWDGP-UHFFFAOYSA-N
XLogP3.17
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid (CID 63717960) is 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid is CCC(C)c1noc(CC(C)(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid?
The InChIKey is PRMNXFGVQAWDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-11(2)14-17-13(21-18-14)10-16(3,15(19)20)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3,(H,19,20).
What are the key properties of 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid?
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 63717960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).