ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate

C8H11FO3 — CID 138040758

IUPACethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C1(F)CC2OC2C1
InChIInChI=1S/C8H11FO3/c1-2-11-7(10)8(9)3-5-6(4-8)12-5/h5-6H,2-4H2,1H3
InChIKeyQKAQRMJCRRNRQP-UHFFFAOYSA-N
MW174.17 g/mol
LogP0.82
Rot. Bonds2

About ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate

ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 138040758) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID138040758
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Nameethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)C1(F)CC2OC2C1
InChIInChI=1S/C8H11FO3/c1-2-11-7(10)8(9)3-5-6(4-8)12-5/h5-6H,2-4H2,1H3
InChIKeyQKAQRMJCRRNRQP-UHFFFAOYSA-N
XLogP0.82
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 138040758) is ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)C1(F)CC2OC2C1.
What is the InChIKey of ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is QKAQRMJCRRNRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO3/c1-2-11-7(10)8(9)3-5-6(4-8)12-5/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 174.17 g/mol, XLogP of 0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 138040758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).