1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate

C15H17N3O2 — CID 5223337

IUPAC1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate
SMILESO=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIInChI=1S/C15H17N3O2/c19-15(11-2-1-3-12-14(11)17-9-16-12)20-13-8-18-6-4-10(13)5-7-18/h1-3,9-10,13H,4-8H2,(H,16,17)
InChIKeyGWWYTCNQOVHBHJ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.81
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate (PubChem CID 5223337) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate
PubChem CID5223337
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate
SMILESO=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIInChI=1S/C15H17N3O2/c19-15(11-2-1-3-12-14(11)17-9-16-12)20-13-8-18-6-4-10(13)5-7-18/h1-3,9-10,13H,4-8H2,(H,16,17)
InChIKeyGWWYTCNQOVHBHJ-UHFFFAOYSA-N
XLogP1.81
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate (CID 5223337) is 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate is O=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate?
The InChIKey is GWWYTCNQOVHBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-15(11-2-1-3-12-14(11)17-9-16-12)20-13-8-18-6-4-10(13)5-7-18/h1-3,9-10,13H,4-8H2,(H,16,17).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate has a molecular weight of 271.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 5223337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).