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

C12H12FNO2 — CID 73115471

IUPACmethyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C12H12FNO2/c1-16-12(15)11-7-6-10(14-11)8-2-4-9(13)5-3-8/h2-5,11H,6-7H2,1H3
InChIKeyOCNYVMWUOOLUOA-UHFFFAOYSA-N
MW221.23 g/mol
LogP1.95
Rot. Bonds2

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

methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 73115471) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID73115471
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Namemethyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(F)cc2)=N1
InChIInChI=1S/C12H12FNO2/c1-16-12(15)11-7-6-10(14-11)8-2-4-9(13)5-3-8/h2-5,11H,6-7H2,1H3
InChIKeyOCNYVMWUOOLUOA-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 73115471) is methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is COC(=O)C1CCC(c2ccc(F)cc2)=N1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is OCNYVMWUOOLUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-16-12(15)11-7-6-10(14-11)8-2-4-9(13)5-3-8/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 221.23 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 73115471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).