ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

C9H9FO3 — CID 10773828

IUPACethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C(F)C(=O)[C@@H]21
InChIInChI=1S/C9H9FO3/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h3-4,6-7H,2H2,1H3/t4-,6+,7+/m1/s1
InChIKeyUMCCVVFXPBVAED-PIYBLCFFSA-N
MW184.17 g/mol
LogP0.85
Rot. Bonds2

About ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 10773828) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID10773828
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Nameethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C(F)C(=O)[C@@H]21
InChIInChI=1S/C9H9FO3/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h3-4,6-7H,2H2,1H3/t4-,6+,7+/m1/s1
InChIKeyUMCCVVFXPBVAED-PIYBLCFFSA-N
XLogP0.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 10773828) is ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2C=C(F)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is UMCCVVFXPBVAED-PIYBLCFFSA-N. The full InChI is InChI=1S/C9H9FO3/c1-2-13-9(12)7-4-3-5(10)8(11)6(4)7/h3-4,6-7H,2H2,1H3/t4-,6+,7+/m1/s1.
What are the key properties of ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 184.17 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S,6S)-3-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 10773828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).