(E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

C8H9FN2O3 — CID 130561688

IUPAC(E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCC(C)(F)c1nnc(/C=C/C(=O)O)o1
InChIInChI=1S/C8H9FN2O3/c1-8(2,9)7-11-10-5(14-7)3-4-6(12)13/h3-4H,1-2H3,(H,12,13)/b4-3+
InChIKeyAWMBYLZABHYYHE-ONEGZZNKSA-N
MW200.17 g/mol
LogP1.37
Rot. Bonds3

About (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid

(E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (PubChem CID 130561688) has the molecular formula C8H9FN2O3 and a molecular weight of 200.17 g/mol. Its IUPAC name is (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
PubChem CID130561688
Molecular FormulaC8H9FN2O3
Molecular Weight200.17 g/mol
Exact Mass200.06
IUPAC Name(E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
SMILESCC(C)(F)c1nnc(/C=C/C(=O)O)o1
InChIInChI=1S/C8H9FN2O3/c1-8(2,9)7-11-10-5(14-7)3-4-6(12)13/h3-4H,1-2H3,(H,12,13)/b4-3+
InChIKeyAWMBYLZABHYYHE-ONEGZZNKSA-N
XLogP1.37
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.17
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid (CID 130561688) is (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is CC(C)(F)c1nnc(/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
The InChIKey is AWMBYLZABHYYHE-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H9FN2O3/c1-8(2,9)7-11-10-5(14-7)3-4-6(12)13/h3-4H,1-2H3,(H,12,13)/b4-3+.
What are the key properties of (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid has a molecular weight of 200.17 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-fluoropropan-2-yl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 130561688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).