[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate

C16H19N3O2 — CID 6949912

IUPAC[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
SMILESCN1[C@H]2CC[C@H]1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIInChI=1S/C16H19N3O2/c1-19-10-5-6-11(19)8-12(7-10)21-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-4,9-12H,5-8H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyHANQCEUNTSKHKR-QWRGUYRKSA-N
MW285.35 g/mol
LogP2.34
Rot. Bonds2

About [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate

[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate (PubChem CID 6949912) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
PubChem CID6949912
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate
SMILESCN1[C@H]2CC[C@H]1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIInChI=1S/C16H19N3O2/c1-19-10-5-6-11(19)8-12(7-10)21-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-4,9-12H,5-8H2,1H3,(H,17,18)/t10-,11-/m0/s1
InChIKeyHANQCEUNTSKHKR-QWRGUYRKSA-N
XLogP2.34
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate?
The IUPAC name of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate (CID 6949912) is [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate.
What is the SMILES notation for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate?
The canonical SMILES for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate is CN1[C@H]2CC[C@H]1CC(OC(=O)c1cccc3[nH]cnc13)C2.
What is the InChIKey of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate?
The InChIKey is HANQCEUNTSKHKR-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19-10-5-6-11(19)8-12(7-10)21-16(20)13-3-2-4-14-15(13)18-9-17-14/h2-4,9-12H,5-8H2,1H3,(H,17,18)/t10-,11-/m0/s1.
What are the key properties of [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate?
[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 6949912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).