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

C9H9FO3 — CID 143896680

IUPACmethyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@H]2C=CC(=O)[C@]21C
InChIInChI=1S/C9H9FO3/c1-8-5(3-4-6(8)11)9(8,10)7(12)13-2/h3-5H,1-2H3/t5-,8-,9+/m0/s1
InChIKeyBKJHBWUQYSEDDR-WLGLDCGKSA-N
MW184.17 g/mol
LogP0.64
Rot. Bonds1

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

methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 143896680) has the molecular formula C9H9FO3 and a molecular weight of 184.17 g/mol. Its IUPAC name is methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID143896680
Molecular FormulaC9H9FO3
Molecular Weight184.17 g/mol
Exact Mass184.05
IUPAC Namemethyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@H]2C=CC(=O)[C@]21C
InChIInChI=1S/C9H9FO3/c1-8-5(3-4-6(8)11)9(8,10)7(12)13-2/h3-5H,1-2H3/t5-,8-,9+/m0/s1
InChIKeyBKJHBWUQYSEDDR-WLGLDCGKSA-N
XLogP0.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 143896680) is methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is COC(=O)[C@]1(F)[C@H]2C=CC(=O)[C@]21C.
What is the InChIKey of methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is BKJHBWUQYSEDDR-WLGLDCGKSA-N. The full InChI is InChI=1S/C9H9FO3/c1-8-5(3-4-6(8)11)9(8,10)7(12)13-2/h3-5H,1-2H3/t5-,8-,9+/m0/s1.
What are the key properties of methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 184.17 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S,6S)-6-fluoro-5-methyl-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 143896680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).