methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate

C8H9FO4 — CID 11665535

IUPACmethyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@H]2[C@H](O)CC(=O)[C@H]21
InChIInChI=1S/C8H9FO4/c1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h3,5-6,10H,2H2,1H3/t3-,5+,6-,8+/m1/s1
InChIKeyBRFFTEZIOUCBJW-GXYHRTTHSA-N
MW188.15 g/mol
LogP-0.55
Rot. Bonds1

About methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate

methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 11665535) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID11665535
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Namemethyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@]1(F)[C@H]2[C@H](O)CC(=O)[C@H]21
InChIInChI=1S/C8H9FO4/c1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h3,5-6,10H,2H2,1H3/t3-,5+,6-,8+/m1/s1
InChIKeyBRFFTEZIOUCBJW-GXYHRTTHSA-N
XLogP-0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 11665535) is methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@]1(F)[C@H]2[C@H](O)CC(=O)[C@H]21.
What is the InChIKey of methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is BRFFTEZIOUCBJW-GXYHRTTHSA-N. The full InChI is InChI=1S/C8H9FO4/c1-13-7(12)8(9)5-3(10)2-4(11)6(5)8/h3,5-6,10H,2H2,1H3/t3-,5+,6-,8+/m1/s1.
What are the key properties of methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 188.15 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,6S)-6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 11665535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).