tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate

C15H17F2NO2 — CID 59001787

IUPACtert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2cc(F)ccc2F)C1
InChIInChI=1S/C15H17F2NO2/c1-15(2,3)20-14(19)18-7-6-10(9-18)12-8-11(16)4-5-13(12)17/h4-8,10H,9H2,1-3H3
InChIKeyWWWVMGIQTRAFOT-UHFFFAOYSA-N
MW281.30 g/mol
LogP3.81
Rot. Bonds1

About tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate

tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 59001787) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID59001787
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Nametert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(c2cc(F)ccc2F)C1
InChIInChI=1S/C15H17F2NO2/c1-15(2,3)20-14(19)18-7-6-10(9-18)12-8-11(16)4-5-13(12)17/h4-8,10H,9H2,1-3H3
InChIKeyWWWVMGIQTRAFOT-UHFFFAOYSA-N
XLogP3.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate (CID 59001787) is tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(c2cc(F)ccc2F)C1.
What is the InChIKey of tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is WWWVMGIQTRAFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-15(2,3)20-14(19)18-7-6-10(9-18)12-8-11(16)4-5-13(12)17/h4-8,10H,9H2,1-3H3.
What are the key properties of tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,5-difluorophenyl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 59001787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).