ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C9H13FO3 — CID 168976332

IUPACethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)C1CCC2(F)OC2C1
InChIInChI=1S/C9H13FO3/c1-2-12-8(11)6-3-4-9(10)7(5-6)13-9/h6-7H,2-5H2,1H3
InChIKeyMMHAMKMCZHQZDU-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.41
Rot. Bonds2

About ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate

ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 168976332) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID168976332
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Nameethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCCOC(=O)C1CCC2(F)OC2C1
InChIInChI=1S/C9H13FO3/c1-2-12-8(11)6-3-4-9(10)7(5-6)13-9/h6-7H,2-5H2,1H3
InChIKeyMMHAMKMCZHQZDU-UHFFFAOYSA-N
XLogP1.41
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.41
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 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 168976332) is ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCOC(=O)C1CCC2(F)OC2C1.
What is the InChIKey of ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is MMHAMKMCZHQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-2-12-8(11)6-3-4-9(10)7(5-6)13-9/h6-7H,2-5H2,1H3.
What are the key properties of ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 188.20 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 168976332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).