ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate

C10H13FO4 — CID 102387093

IUPACethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@]1(F)C(=O)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C10H13FO4/c1-2-14-9(13)10(11)7(12)5-6-3-4-8(10)15-6/h6,8H,2-5H2,1H3/t6-,8+,10-/m0/s1
InChIKeyABLLSMPSWRZHNH-IONOHQLYSA-N
MW216.21 g/mol
LogP0.78
Rot. Bonds2

About ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate

ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 102387093) has the molecular formula C10H13FO4 and a molecular weight of 216.21 g/mol. Its IUPAC name is ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
PubChem CID102387093
Molecular FormulaC10H13FO4
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Nameethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
SMILESCCOC(=O)[C@]1(F)C(=O)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C10H13FO4/c1-2-14-9(13)10(11)7(12)5-6-3-4-8(10)15-6/h6,8H,2-5H2,1H3/t6-,8+,10-/m0/s1
InChIKeyABLLSMPSWRZHNH-IONOHQLYSA-N
XLogP0.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

Methyl 3-Oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14521576
[(1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octan-2-yl]methyl acetate
CID 102387094
(3-fluorocyclohexyl)methyl (1R,2R,5S)-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 166279881
ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14902512
methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
CID 14963881
methyl (1S,5S)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-6,1'-cyclopentane]-2-carboxylate
CID 101656763
2-Carbomethoxy-3-hydroxy-8-oxabicyclo(3.2.1)octane
CID 14521578
8-Oxabicyclo[3.2.1]octane-2-carboxylic acid
CID 21017960
Methyl 8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 23067075
methyl (2R,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57082675
methyl (2S,3S)-3-hydroxy-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57137401
methyl (1S)-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57170070

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate (CID 102387093) is ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate is CCOC(=O)[C@]1(F)C(=O)C[C@@H]2CC[C@H]1O2.
What is the InChIKey of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ABLLSMPSWRZHNH-IONOHQLYSA-N. The full InChI is InChI=1S/C10H13FO4/c1-2-14-9(13)10(11)7(12)5-6-3-4-8(10)15-6/h6,8H,2-5H2,1H3/t6-,8+,10-/m0/s1.
What are the key properties of ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate?
ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 216.21 g/mol, XLogP of 0.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5S)-2-fluoro-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 102387093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).