tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate

C15H17BrFNO3 — CID 170717146

IUPACtert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C15H17BrFNO3/c1-15(2,3)21-14(20)18-8-10(19)7-13(18)9-4-5-11(16)12(17)6-9/h4-6,13H,7-8H2,1-3H3
InChIKeyOZAVGJOCCDPFBA-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.84
Rot. Bonds1

About tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate

tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate (PubChem CID 170717146) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
PubChem CID170717146
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Nametert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)CC1c1ccc(Br)c(F)c1
InChIInChI=1S/C15H17BrFNO3/c1-15(2,3)21-14(20)18-8-10(19)7-13(18)9-4-5-11(16)12(17)6-9/h4-6,13H,7-8H2,1-3H3
InChIKeyOZAVGJOCCDPFBA-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate (CID 170717146) is tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)CC1c1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate?
The InChIKey is OZAVGJOCCDPFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-15(2,3)21-14(20)18-8-10(19)7-13(18)9-4-5-11(16)12(17)6-9/h4-6,13H,7-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate?
tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-3-fluorophenyl)-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 170717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).