tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate

C22H23BrN4O3 — CID 123137128

IUPACtert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CCN(C(=O)OC(C)(C)C)C1c1ncc(-c2ncc(-c3ccc(Br)cc3)o2)[nH]1
InChIInChI=1S/C22H23BrN4O3/c1-13-9-10-27(21(28)30-22(2,3)4)18(13)19-24-11-16(26-19)20-25-12-17(29-20)14-5-7-15(23)8-6-14/h5-8,11-12,18H,1,9-10H2,2-4H3,(H,24,26)
InChIKeyHAAGRDHZWIYBOF-UHFFFAOYSA-N
MW471.36 g/mol
LogP5.73
Rot. Bonds3

About tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate

tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate (PubChem CID 123137128) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate
PubChem CID123137128
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Nametert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate
SMILESC=C1CCN(C(=O)OC(C)(C)C)C1c1ncc(-c2ncc(-c3ccc(Br)cc3)o2)[nH]1
InChIInChI=1S/C22H23BrN4O3/c1-13-9-10-27(21(28)30-22(2,3)4)18(13)19-24-11-16(26-19)20-25-12-17(29-20)14-5-7-15(23)8-6-14/h5-8,11-12,18H,1,9-10H2,2-4H3,(H,24,26)
InChIKeyHAAGRDHZWIYBOF-UHFFFAOYSA-N
XLogP5.73
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate (CID 123137128) is tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate is C=C1CCN(C(=O)OC(C)(C)C)C1c1ncc(-c2ncc(-c3ccc(Br)cc3)o2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
The InChIKey is HAAGRDHZWIYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-13-9-10-27(21(28)30-22(2,3)4)18(13)19-24-11-16(26-19)20-25-12-17(29-20)14-5-7-15(23)8-6-14/h5-8,11-12,18H,1,9-10H2,2-4H3,(H,24,26).
What are the key properties of tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate?
tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate has a molecular weight of 471.36 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[5-(4-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]-3-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 123137128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).