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

C15H17N3O2 — CID 850956

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)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)/t13-/m1/s1
InChIKeyGWWYTCNQOVHBHJ-CYBMUJFWSA-N
MW271.32 g/mol
LogP1.81
Rot. Bonds2

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate (PubChem CID 850956) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate
PubChem CID850956
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate
SMILESO=C(O[C@@H]1CN2CCC1CC2)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)/t13-/m1/s1
InChIKeyGWWYTCNQOVHBHJ-CYBMUJFWSA-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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Related Compounds

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
CID 6949912
1H-benzimidazole-4-carboxylic acid
CID 2771758
1-azabicyclo[2.2.2]octan-3-yl 3-((111C)methylamino)benzoate
CID 122488355
1-cyclohexyloxycarbonyloxyethyl 1H-benzimidazole-4-carboxylate
CID 69396926
1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
CID 3900634
3-piperidin-1-ylpropyl 1H-benzimidazole-4-carboxylate
CID 15544726
N-(1H-benzimidazol-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 10377720
lithium 1H-benzimidazole-4-carboxylate
CID 141288016
tert-butyl 4-(1H-benzimidazole-4-carbonylamino)piperidine-1-carboxylate
CID 140513124
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 139011822
bis(1H-benzimidazol-4-yl)methanethione
CID 174817442
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate (CID 850956) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate is O=C(O[C@@H]1CN2CCC1CC2)c1cccc2[nH]cnc12.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate?
The InChIKey is GWWYTCNQOVHBHJ-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate?
[(3S)-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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 850956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).