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

C13H14FNO2 — CID 67463209

IUPACethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(c2cccc(F)c2)=N1
InChIInChI=1S/C13H14FNO2/c1-2-17-13(16)12-7-6-11(15-12)9-4-3-5-10(14)8-9/h3-5,8,12H,2,6-7H2,1H3/t12-/m1/s1
InChIKeyQAFOOWCITDXIJG-GFCCVEGCSA-N
MW235.26 g/mol
LogP2.34
Rot. Bonds3

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

ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 67463209) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID67463209
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Nameethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@H]1CCC(c2cccc(F)c2)=N1
InChIInChI=1S/C13H14FNO2/c1-2-17-13(16)12-7-6-11(15-12)9-4-3-5-10(14)8-9/h3-5,8,12H,2,6-7H2,1H3/t12-/m1/s1
InChIKeyQAFOOWCITDXIJG-GFCCVEGCSA-N
XLogP2.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 67463209) is ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)[C@H]1CCC(c2cccc(F)c2)=N1.
What is the InChIKey of ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is QAFOOWCITDXIJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-2-17-13(16)12-7-6-11(15-12)9-4-3-5-10(14)8-9/h3-5,8,12H,2,6-7H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 235.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 67463209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).