methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate

C8H9FO4 — CID 131059386

IUPACmethyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@]1(F)[C@@H]2C(=O)[C@@H](O)C[C@@H]21
InChIInChI=1S/C8H9FO4/c1-13-7(12)8(9)3-2-4(10)6(11)5(3)8/h3-5,10H,2H2,1H3/t3-,4-,5-,8-/m0/s1
InChIKeyIJMOTBNGZVDIIR-RGDLXGNYSA-N
MW188.15 g/mol
LogP-0.55
Rot. Bonds1

About methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate

methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 131059386) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
PubChem CID131059386
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Namemethyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
SMILESCOC(=O)[C@@]1(F)[C@@H]2C(=O)[C@@H](O)C[C@@H]21
InChIInChI=1S/C8H9FO4/c1-13-7(12)8(9)3-2-4(10)6(11)5(3)8/h3-5,10H,2H2,1H3/t3-,4-,5-,8-/m0/s1
InChIKeyIJMOTBNGZVDIIR-RGDLXGNYSA-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

Analyze methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 77447523
methyl 6-fluoro-2-hydroxy-4-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 20715391
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396
dimethyl 2-amino-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 20715383
methyl 2-hydroxy-1,3,3-trimethyl-5-oxocyclopentane-1-carboxylate
CID 135039280
dimethyl (2S,4R)-tetracyclo[3.2.0.02,7.04,6]heptane-1,6-dicarboxylate
CID 10727053
methyl 1-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 166484625
methyl 2-[(1R,2S,3R,5S)-1-fluoro-3,6-dihydroxy-2-bicyclo[3.1.0]hexanyl]acetate
CID 141117145
methyl (1R,2R,4S,5S,6R)-2-benzoyloxy-6-fluoro-4-hydroxybicyclo[3.1.0]hexane-6-carboxylate;methyl (1R,2R,4S,5S)-6-fluoro-2,4-dihydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 160790523
dimethyl (1S,2R,3R,4R,7S,10S)-5,11-dioxopentacyclo[6.4.0.02,10.03,7.04,9]dodecane-8,9-dicarboxylate
CID 98556550
methyl (4S,5R)-5-fluoro-4-hydroxy-2,6-dioxo-1,3-diazinane-5-carboxylate
CID 12890664
methyl 1-(difluoromethyl)-3-oxocyclobutane-1-carboxylate
CID 146049588

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The IUPAC name of methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate (CID 131059386) is methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate.
What is the SMILES notation for methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The canonical SMILES for methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate is COC(=O)[C@@]1(F)[C@@H]2C(=O)[C@@H](O)C[C@@H]21.
What is the InChIKey of methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
The InChIKey is IJMOTBNGZVDIIR-RGDLXGNYSA-N. The full InChI is InChI=1S/C8H9FO4/c1-13-7(12)8(9)3-2-4(10)6(11)5(3)8/h3-5,10H,2H2,1H3/t3-,4-,5-,8-/m0/s1.
What are the key properties of methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate?
methyl (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-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 (1S,3S,5S,6S)-6-fluoro-3-hydroxy-2-oxobicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 131059386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).