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

C12H17BrFN3O2 — CID 77194527

IUPACtert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1ncc(Br)[nH]1
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,3)19-11(18)17-6-7(14)4-8(17)10-15-5-9(13)16-10/h5,7-8H,4,6H2,1-3H3,(H,15,16)
InChIKeyBEUOBNYTXMAFOC-UHFFFAOYSA-N
MW334.19 g/mol
LogP3.19
Rot. Bonds1

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

tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 77194527) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID77194527
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Nametert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)CC1c1ncc(Br)[nH]1
InChIInChI=1S/C12H17BrFN3O2/c1-12(2,3)19-11(18)17-6-7(14)4-8(17)10-15-5-9(13)16-10/h5,7-8H,4,6H2,1-3H3,(H,15,16)
InChIKeyBEUOBNYTXMAFOC-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(4-iodo-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 137935976
1,1-Dimethylethyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-pyrrolidinecarboxylate
CID 56605192
tert-Butyl (2S)-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 49783269
tert-Butyl 2-(5-bromo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 56605248
methyl ((S)-1-((S)-2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CID 56605304
methyl N-[(2S)-1-[2-(5-bromo-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67682425
tert-butyl (3S)-3-(1H-imidazol-2-ylmethylamino)piperidine-1-carboxylate
CID 84592204
tert-butyl N-[(3R)-1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]carbamate
CID 121533683
tert-butyl (2S,4R)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 66837193
tert-butyl (2S,4R)-4-fluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 66837257
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 66837258
tert-butyl (2S)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate (CID 77194527) is tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)CC1c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is BEUOBNYTXMAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3O2/c1-12(2,3)19-11(18)17-6-7(14)4-8(17)10-15-5-9(13)16-10/h5,7-8H,4,6H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 334.19 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 77194527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).