4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid

C15H17N3O5 — CID 110456611

IUPAC4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCOC(=O)c1ccc(CNc2nnc(CCCC(=O)O)o2)cc1
InChIInChI=1S/C15H17N3O5/c1-22-14(21)11-7-5-10(6-8-11)9-16-15-18-17-12(23-15)3-2-4-13(19)20/h5-8H,2-4,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyXCAAFFXXAUVIIQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.88
Rot. Bonds8

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

4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 110456611) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID110456611
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCOC(=O)c1ccc(CNc2nnc(CCCC(=O)O)o2)cc1
InChIInChI=1S/C15H17N3O5/c1-22-14(21)11-7-5-10(6-8-11)9-16-15-18-17-12(23-15)3-2-4-13(19)20/h5-8H,2-4,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyXCAAFFXXAUVIIQ-UHFFFAOYSA-N
XLogP1.88
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid (CID 110456611) is 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid is COC(=O)c1ccc(CNc2nnc(CCCC(=O)O)o2)cc1.
What is the InChIKey of 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is XCAAFFXXAUVIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-22-14(21)11-7-5-10(6-8-11)9-16-15-18-17-12(23-15)3-2-4-13(19)20/h5-8H,2-4,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid?
4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 319.32 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-methoxycarbonylphenyl)methylamino]-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 110456611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).