tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C21H28BrN3O4 — CID 66828117

IUPACtert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOCCOc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)25-9-5-6-17(25)19-23-13-16(24-19)14-7-8-15(22)18(12-14)28-11-10-27-4/h7-8,12-13,17H,5-6,9-11H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyYDWPKOGSAJHCKQ-KRWDZBQOSA-N
MW466.38 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66828117) has the molecular formula C21H28BrN3O4 and a molecular weight of 466.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID66828117
Molecular FormulaC21H28BrN3O4
Molecular Weight466.38 g/mol
Exact Mass465.13
IUPAC Nametert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOCCOc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br
InChIInChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)25-9-5-6-17(25)19-23-13-16(24-19)14-7-8-15(22)18(12-14)28-11-10-27-4/h7-8,12-13,17H,5-6,9-11H2,1-4H3,(H,23,24)/t17-/m0/s1
InChIKeyYDWPKOGSAJHCKQ-KRWDZBQOSA-N
XLogP4.94
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610569
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610504
tert-butyl (2R)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67507030
tert-butyl (2S)-2-[5-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59611584
tert-butyl (2S)-2-[5-[6-methyl-3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610593
tert-butyl (2S)-2-[5-[3-formyl-4-[2-formyl-4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 87425345
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639
tert-butyl 2-[5-(7-bromoquinolin-3-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67422737

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 66828117) is tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is COCCOc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)ccc1Br.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YDWPKOGSAJHCKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28BrN3O4/c1-21(2,3)29-20(26)25-9-5-6-17(25)19-23-13-16(24-19)14-7-8-15(22)18(12-14)28-11-10-27-4/h7-8,12-13,17H,5-6,9-11H2,1-4H3,(H,23,24)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 466.38 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-bromo-3-(2-methoxyethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66828117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).