ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate

C13H14FNO2 — CID 156831264

IUPACethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCNC1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-2-17-13(16)11-7-8-15-12(11)9-3-5-10(14)6-4-9/h3-7,12,15H,2,8H2,1H3
InChIKeyGZUHZQHCDJPTDI-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.96
Rot. Bonds3

About ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate

ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate (PubChem CID 156831264) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
PubChem CID156831264
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Nameethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCNC1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO2/c1-2-17-13(16)11-7-8-15-12(11)9-3-5-10(14)6-4-9/h3-7,12,15H,2,8H2,1H3
InChIKeyGZUHZQHCDJPTDI-UHFFFAOYSA-N
XLogP1.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate (CID 156831264) is ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate is CCOC(=O)C1=CCNC1c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate?
The InChIKey is GZUHZQHCDJPTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-2-17-13(16)11-7-8-15-12(11)9-3-5-10(14)6-4-9/h3-7,12,15H,2,8H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate?
ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-2,5-dihydro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 156831264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).