methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate

C13H17N3O4 — CID 62013281

IUPACmethyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1noc(-c2ccco2)n1
InChIInChI=1S/C13H17N3O4/c1-16(7-3-6-12(17)18-2)9-11-14-13(20-15-11)10-5-4-8-19-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKKBZIGXJFHNIRV-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.71
Rot. Bonds7

About methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate

methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate (PubChem CID 62013281) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate
PubChem CID62013281
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Namemethyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1noc(-c2ccco2)n1
InChIInChI=1S/C13H17N3O4/c1-16(7-3-6-12(17)18-2)9-11-14-13(20-15-11)10-5-4-8-19-10/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKKBZIGXJFHNIRV-UHFFFAOYSA-N
XLogP1.71
TPSA81.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate (CID 62013281) is methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1noc(-c2ccco2)n1.
What is the InChIKey of methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate?
The InChIKey is KKBZIGXJFHNIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-16(7-3-6-12(17)18-2)9-11-14-13(20-15-11)10-5-4-8-19-10/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate?
methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate has a molecular weight of 279.30 g/mol, XLogP of 1.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]butanoate is sourced from PubChem (CID 62013281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).