ethyl 3-fluoro-1H-pyrrole-2-carboxylate

C7H8FNO2 — CID 10057761

IUPACethyl 3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1F
InChIInChI=1S/C7H8FNO2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2H2,1H3
InChIKeyXKAWEJUJIOUTRS-UHFFFAOYSA-N
MW157.14 g/mol
LogP1.33
Rot. Bonds2

About ethyl 3-fluoro-1H-pyrrole-2-carboxylate

ethyl 3-fluoro-1H-pyrrole-2-carboxylate (PubChem CID 10057761) has the molecular formula C7H8FNO2 and a molecular weight of 157.14 g/mol. Its IUPAC name is ethyl 3-fluoro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-1H-pyrrole-2-carboxylate
PubChem CID10057761
Molecular FormulaC7H8FNO2
Molecular Weight157.14 g/mol
Exact Mass157.05
IUPAC Nameethyl 3-fluoro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1F
InChIInChI=1S/C7H8FNO2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2H2,1H3
InChIKeyXKAWEJUJIOUTRS-UHFFFAOYSA-N
XLogP1.33
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.14
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-fluoro-1H-pyrrole-2-carboxylate (CID 10057761) is ethyl 3-fluoro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-fluoro-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1F.
What is the InChIKey of ethyl 3-fluoro-1H-pyrrole-2-carboxylate?
The InChIKey is XKAWEJUJIOUTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FNO2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 3-fluoro-1H-pyrrole-2-carboxylate?
ethyl 3-fluoro-1H-pyrrole-2-carboxylate has a molecular weight of 157.14 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10057761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).