ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate

C12H14FNO3 — CID 112586733

IUPACethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(CC)c1ccc(F)cn1
InChIInChI=1S/C12H14FNO3/c1-3-12(9-6-5-8(13)7-14-9)10(17-12)11(15)16-4-2/h5-7,10H,3-4H2,1-2H3
InChIKeyOHKWCZMKLKMVCM-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.79
Rot. Bonds4

About ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate

ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate (PubChem CID 112586733) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate
PubChem CID112586733
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Nameethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1(CC)c1ccc(F)cn1
InChIInChI=1S/C12H14FNO3/c1-3-12(9-6-5-8(13)7-14-9)10(17-12)11(15)16-4-2/h5-7,10H,3-4H2,1-2H3
InChIKeyOHKWCZMKLKMVCM-UHFFFAOYSA-N
XLogP1.79
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate (CID 112586733) is ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate is CCOC(=O)C1OC1(CC)c1ccc(F)cn1.
What is the InChIKey of ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate?
The InChIKey is OHKWCZMKLKMVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-3-12(9-6-5-8(13)7-14-9)10(17-12)11(15)16-4-2/h5-7,10H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate?
ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate has a molecular weight of 239.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-(5-fluoro-2-pyridinyl)oxirane-2-carboxylate is sourced from PubChem (CID 112586733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).