tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate

C19H22BrF2N3O3 — CID 59610894

IUPACtert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C19H22BrF2N3O3/c1-19(2,3)28-18(26)25-10-13(27-17(21)22)8-15(25)16-23-9-14(24-16)11-4-6-12(20)7-5-11/h4-7,9,13,15,17H,8,10H2,1-3H3,(H,23,24)/t13-,15-/m0/s1
InChIKeyHBLAWFZPDFATTP-ZFWWWQNUSA-N
MW458.30 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate (PubChem CID 59610894) has the molecular formula C19H22BrF2N3O3 and a molecular weight of 458.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate
PubChem CID59610894
Molecular FormulaC19H22BrF2N3O3
Molecular Weight458.30 g/mol
Exact Mass457.08
IUPAC Nametert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C19H22BrF2N3O3/c1-19(2,3)28-18(26)25-10-13(27-17(21)22)8-15(25)16-23-9-14(24-16)11-4-6-12(20)7-5-11/h4-7,9,13,15,17H,8,10H2,1-3H3,(H,23,24)/t13-,15-/m0/s1
InChIKeyHBLAWFZPDFATTP-ZFWWWQNUSA-N
XLogP5.13
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl N-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 44439663
Methyl ((S)-1-((S)-2-(4-(4-broMophenyl)-1H-iMidazol-2-yl)pyrrolidin-1-yl)-3-Methyl-1-oxobutan-2-yl)carbaMate
CID 58257409
tert-butyl (2S,4R)-2-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-4-methoxypyrrolidine-1-carboxylate
CID 129096440
methyl N-[(1S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 86573399
ethyl 5-(4-bromo-2-fluorophenyl)-1H-imidazole-2-carboxylate
CID 57594665
tert-Butyl (S)-4,4-difluoro-2-(5-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 57611016
Tert-butyl (s)-2-(5-(4-bromophenyl)-1h-imidazol-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 57611030
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57816411
tert-butyl (2S)-2-[4-(4-bromophenyl)-5-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 57816462
tert-butyl (1R,3S,5R)-3-[5-(4-bromo-2-fluorophenyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 57816534
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 57816569
tert-butyl (1R,3S,5R)-3-[4-(4-bromophenyl)-5-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 57816640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate (CID 59610894) is tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate?
The InChIKey is HBLAWFZPDFATTP-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H22BrF2N3O3/c1-19(2,3)28-18(26)25-10-13(27-17(21)22)8-15(25)16-23-9-14(24-16)11-4-6-12(20)7-5-11/h4-7,9,13,15,17H,8,10H2,1-3H3,(H,23,24)/t13-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 59610894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).