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

C12H17BrFN3O2 — CID 90299549

IUPACtert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1c1ncc(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)/t7-,8+/m0/s1
InChIKeyBEUOBNYTXMAFOC-JGVFFNPUSA-N
MW334.19 g/mol
LogP3.19
Rot. Bonds1

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

tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate (PubChem CID 90299549) has the molecular formula C12H17BrFN3O2 and a molecular weight of 334.19 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
PubChem CID90299549
Molecular FormulaC12H17BrFN3O2
Molecular Weight334.19 g/mol
Exact Mass333.05
IUPAC Nametert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1c1ncc(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)/t7-,8+/m0/s1
InChIKeyBEUOBNYTXMAFOC-JGVFFNPUSA-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 (2S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67682758
tert-butyl (2S)-4-fluoro-2-[5-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 118928218
tert-butyl 3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 123993723
tert-butyl (1R,3S,5R)-3-(5-bromo-1H-imidazol-2-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90299666
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-1-methyl-1λ3,3-iodazolidine-3-carboxylate
CID 88936832
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 56962039
tert-butyl 4-(5-bromo-1H-imidazol-2-yl)-3-methylpiperidine-1-carboxylate
CID 172992982
tert-butyl (2S,4S)-2-(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)-4-methylpyrrolidine-1-carboxylate
CID 67398387
tert-butyl 4-fluoro-2-(3-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 83855863
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (2S,4S)-2-[5-[2-[3-deuterio-4-[2-[2-[(2S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]ethynyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123893929
tert-butyl (2S,4S)-4-fluoro-2-[4-[4-[4-[2-[(2S,4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 58490490

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate (CID 90299549) is tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](F)C[C@@H]1c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is BEUOBNYTXMAFOC-JGVFFNPUSA-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)/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2R,4S)-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 (2R,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 90299549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).