tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C23H30BrN3O4 — CID 89486984

IUPACtert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CCc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3O4/c1-5-30-19(28)13-12-17-20(15-8-10-16(24)11-9-15)26-21(25-17)18-7-6-14-27(18)22(29)31-23(2,3)4/h8-11,18H,5-7,12-14H2,1-4H3,(H,25,26)
InChIKeyHZVIIBLYEOPMAG-UHFFFAOYSA-N
MW492.41 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 89486984) has the molecular formula C23H30BrN3O4 and a molecular weight of 492.41 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID89486984
Molecular FormulaC23H30BrN3O4
Molecular Weight492.41 g/mol
Exact Mass491.14
IUPAC Nametert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CCc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(Br)cc1
InChIInChI=1S/C23H30BrN3O4/c1-5-30-19(28)13-12-17-20(15-8-10-16(24)11-9-15)26-21(25-17)18-7-6-14-27(18)22(29)31-23(2,3)4/h8-11,18H,5-7,12-14H2,1-4H3,(H,25,26)
InChIKeyHZVIIBLYEOPMAG-UHFFFAOYSA-N
XLogP5.41
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.41
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59166325
ethyl 4-(4-ethoxycarbonylphenyl)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazole-5-carboxylate
CID 155307667
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
tert-butyl (2S)-2-(4,5-diethyl-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 102970080
tert-butyl 2-[5-methyl-4-[4-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 25229877
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450064
tert-butyl 2-[5-chloro-4-[4-[4-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methylpyrrolidine-1-carboxylate
CID 123823421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 89486984) is tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CCOC(=O)CCc1[nH]c(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HZVIIBLYEOPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4/c1-5-30-19(28)13-12-17-20(15-8-10-16(24)11-9-15)26-21(25-17)18-7-6-14-27(18)22(29)31-23(2,3)4/h8-11,18H,5-7,12-14H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 492.41 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-bromophenyl)-5-(3-ethoxy-3-oxopropyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 89486984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).