tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate

C18H21BrN3O2+ — CID 123671831

IUPACtert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[CH+]C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H21BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12/h4,6-9,11,15H,5,10H2,1-3H3,(H,20,21)/q+1/t15-/m0/s1
InChIKeyJMEKMOCOSKOPBU-HNNXBMFYSA-N
MW391.29 g/mol
LogP4.73
Rot. Bonds2

About tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate

tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate (PubChem CID 123671831) has the molecular formula C18H21BrN3O2+ and a molecular weight of 391.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
PubChem CID123671831
Molecular FormulaC18H21BrN3O2+
Molecular Weight391.29 g/mol
Exact Mass390.08
IUPAC Nametert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[CH+]C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C18H21BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12/h4,6-9,11,15H,5,10H2,1-3H3,(H,20,21)/q+1/t15-/m0/s1
InChIKeyJMEKMOCOSKOPBU-HNNXBMFYSA-N
XLogP4.73
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.29
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate (CID 123671831) is tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate is CC(C)(C)OC(=O)N1C[CH+]C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate?
The InChIKey is JMEKMOCOSKOPBU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21BrN3O2/c1-18(2,3)24-17(23)22-10-4-5-15(22)16-20-11-14(21-16)12-6-8-13(19)9-7-12/h4,6-9,11,15H,5,10H2,1-3H3,(H,20,21)/q+1/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate?
tert-butyl (2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate has a molecular weight of 391.29 g/mol, XLogP of 4.73, 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-bromophenyl)-1H-imidazol-2-yl]-2,3,4,5-tetrahydropyrrol-4-ylium-1-carboxylate is sourced from PubChem (CID 123671831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).