tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

C12H17BrFN3O2 — CID 123782690

IUPACtert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(Br)c(F)[nH]1
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyGYRXBBSWGLYMPH-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 123782690) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID123782690
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Nametert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(Br)c(F)[nH]1
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16)
InChIKeyGYRXBBSWGLYMPH-UHFFFAOYSA-N
XLogP3.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.19
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate (CID 123782690) is tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(Br)c(F)[nH]1.
What is the InChIKey of tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is GYRXBBSWGLYMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-12(2,3)19-11(18)17-6-4-5-7(17)10-15-8(13)9(14)16-10/h7H,4-6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 334.19 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-5-fluoro-1H-imidazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123782690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).