tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C18H21BrFN3O2 — CID 59166344

IUPACtert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C18H21BrFN3O2/c1-18(2,3)25-17(24)23-8-4-5-15(23)16-21-10-14(22-16)12-7-6-11(19)9-13(12)20/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyZFBGCJJIYKYHQL-HNNXBMFYSA-N
MW410.29 g/mol
LogP5.05
Rot. Bonds2

About tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 59166344) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID59166344
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Nametert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C18H21BrFN3O2/c1-18(2,3)25-17(24)23-8-4-5-15(23)16-21-10-14(22-16)12-7-6-11(19)9-13(12)20/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,21,22)/t15-/m0/s1
InChIKeyZFBGCJJIYKYHQL-HNNXBMFYSA-N
XLogP5.05
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

butyl N-[2-[5-(4-fluorophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439662
butyl N-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439663
butyl N-[2-[5-(4-pyrrolidin-1-ylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439665
methyl N-[(1S)-2-methyl-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]propyl]carbamate
CID 54759901
(S)-N-(1-(5-(4-bromophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589556
Methyl ((S)-1-((S)-2-(4-(4-broMophenyl)-1H-iMidazol-2-yl)pyrrolidin-1-yl)-3-Methyl-1-oxobutan-2-yl)carbaMate
CID 58257409
5-(4-bromophenyl)-N-octyl-1H-imidazol-2-amine
CID 53302863
(+/-)-Tert-butyl 3-(4-(2-phenylpyrimidin-5-yl)-1h-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 59252421
(S)-tert-butyl 6-(5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 91754563
tert-butyl 4-{4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}piperidine-1-carboxylate
CID 59322420
tert-Butyl (6S)-6-[5-(7-bromo-9,9-difluoro-9H-fluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 59611150
4-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 45180664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 59166344) is tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2F)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZFBGCJJIYKYHQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c1-18(2,3)25-17(24)23-8-4-5-15(23)16-21-10-14(22-16)12-7-6-11(19)9-13(12)20/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,21,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 410.29 g/mol, XLogP of 5.05, 2 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-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59166344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).