4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C16H21N3O4 — CID 97058140

IUPAC4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCc1ccc(-c2noc(CCCC(=O)O)n2)c(=O)n1CC(C)C
InChIInChI=1S/C16H21N3O4/c1-10(2)9-19-11(3)7-8-12(16(19)22)15-17-13(23-18-15)5-4-6-14(20)21/h7-8,10H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyWESJETGDPSACKH-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.27
Rot. Bonds7

About 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid

4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 97058140) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID97058140
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCc1ccc(-c2noc(CCCC(=O)O)n2)c(=O)n1CC(C)C
InChIInChI=1S/C16H21N3O4/c1-10(2)9-19-11(3)7-8-12(16(19)22)15-17-13(23-18-15)5-4-6-14(20)21/h7-8,10H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyWESJETGDPSACKH-UHFFFAOYSA-N
XLogP2.27
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 97058140) is 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid is Cc1ccc(-c2noc(CCCC(=O)O)n2)c(=O)n1CC(C)C.
What is the InChIKey of 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is WESJETGDPSACKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10(2)9-19-11(3)7-8-12(16(19)22)15-17-13(23-18-15)5-4-6-14(20)21/h7-8,10H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-methyl-1-(2-methylpropyl)-2-oxo-3-pyridinyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 97058140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).