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

C12H16BrF2N3O2 — CID 66837258

IUPACtert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C12H16BrF2N3O2/c1-11(2,3)20-10(19)18-6-12(14,15)4-7(18)9-16-5-8(13)17-9/h5,7H,4,6H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyXTLZBNUAFWZGLX-ZETCQYMHSA-N
MW352.18 g/mol
LogP3.49
Rot. Bonds1

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

tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 66837258) has the molecular formula C12H16BrF2N3O2 and a molecular weight of 352.18 g/mol. Its IUPAC name is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID66837258
Molecular FormulaC12H16BrF2N3O2
Molecular Weight352.18 g/mol
Exact Mass351.04
IUPAC Nametert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C12H16BrF2N3O2/c1-11(2,3)20-10(19)18-6-12(14,15)4-7(18)9-16-5-8(13)17-9/h5,7H,4,6H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyXTLZBNUAFWZGLX-ZETCQYMHSA-N
XLogP3.49
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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 N-[(3S)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]pyrrolidin-3-yl]carbamate
CID 96017871
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)-4-fluoro-2-(5-methyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68066919
methyl N-[(2S)-1-[(2S,4R)-2-(5-bromo-1H-imidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 68067922
tert-butyl (2S,4R)-2-(4,5-dibromo-1H-imidazol-2-yl)-4-fluoropyrrolidine-1-carboxylate
CID 68309037
tert-butyl (2S)-4,4-difluoro-2-(1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 68309512

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate (CID 66837258) is tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(Br)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is XTLZBNUAFWZGLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16BrF2N3O2/c1-11(2,3)20-10(19)18-6-12(14,15)4-7(18)9-16-5-8(13)17-9/h5,7H,4,6H2,1-3H3,(H,16,17)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 352.18 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(5-bromo-1H-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 66837258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).