3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid

C8H7FN2O3 — CID 174048450

IUPAC3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nc([C@H]2C[C@@H]2F)no1
InChIInChI=1S/C8H7FN2O3/c9-5-3-4(5)8-10-6(14-11-8)1-2-7(12)13/h1-2,4-5H,3H2,(H,12,13)/t4-,5-/m0/s1
InChIKeyAJXIKWCGZZEVCG-WHFBIAKZSA-N
MW198.15 g/mol
LogP0.99
Rot. Bonds3

About 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid

3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid (PubChem CID 174048450) has the molecular formula C8H7FN2O3 and a molecular weight of 198.15 g/mol. Its IUPAC name is 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
PubChem CID174048450
Molecular FormulaC8H7FN2O3
Molecular Weight198.15 g/mol
Exact Mass198.04
IUPAC Name3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1nc([C@H]2C[C@@H]2F)no1
InChIInChI=1S/C8H7FN2O3/c9-5-3-4(5)8-10-6(14-11-8)1-2-7(12)13/h1-2,4-5H,3H2,(H,12,13)/t4-,5-/m0/s1
InChIKeyAJXIKWCGZZEVCG-WHFBIAKZSA-N
XLogP0.99
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 50.99
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 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid (CID 174048450) is 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid is O=C(O)C=Cc1nc([C@H]2C[C@@H]2F)no1.
What is the InChIKey of 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
The InChIKey is AJXIKWCGZZEVCG-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H7FN2O3/c9-5-3-4(5)8-10-6(14-11-8)1-2-7(12)13/h1-2,4-5H,3H2,(H,12,13)/t4-,5-/m0/s1.
What are the key properties of 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid?
3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid has a molecular weight of 198.15 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R,2S)-2-fluorocyclopropyl]-1,2,4-oxadiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 174048450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).