ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid

C15H17N3O8 — CID 71784548

IUPACethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid
SMILESCCOC(=O)CN1CC(c2nc(-c3ccco3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H15N3O4.C2H2O4/c1-2-18-11(17)8-16-6-9(7-16)13-14-12(15-20-13)10-4-3-5-19-10;3-1(4)2(5)6/h3-5,9H,2,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyCGPZECVDNYTIQP-UHFFFAOYSA-N
MW367.31 g/mol
LogP0.45
Rot. Bonds5

About ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid

ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid (PubChem CID 71784548) has the molecular formula C15H17N3O8 and a molecular weight of 367.31 g/mol. Its IUPAC name is ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid.

Molecular Properties

Compound Nameethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid
PubChem CID71784548
Molecular FormulaC15H17N3O8
Molecular Weight367.31 g/mol
Exact Mass367.10
IUPAC Nameethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid
SMILESCCOC(=O)CN1CC(c2nc(-c3ccco3)no2)C1.O=C(O)C(=O)O
InChIInChI=1S/C13H15N3O4.C2H2O4/c1-2-18-11(17)8-16-6-9(7-16)13-14-12(15-20-13)10-4-3-5-19-10;3-1(4)2(5)6/h3-5,9H,2,6-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyCGPZECVDNYTIQP-UHFFFAOYSA-N
XLogP0.45
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid?
The IUPAC name of ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid (CID 71784548) is ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid.
What is the SMILES notation for ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid?
The canonical SMILES for ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid is CCOC(=O)CN1CC(c2nc(-c3ccco3)no2)C1.O=C(O)C(=O)O.
What is the InChIKey of ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid?
The InChIKey is CGPZECVDNYTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4.C2H2O4/c1-2-18-11(17)8-16-6-9(7-16)13-14-12(15-20-13)10-4-3-5-19-10;3-1(4)2(5)6/h3-5,9H,2,6-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid?
ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid has a molecular weight of 367.31 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]acetate;oxalic acid is sourced from PubChem (CID 71784548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).