[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate

C17H21N3O3 — CID 14762847

IUPAC[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
SMILESCN1[C@@H]2CCC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2
InChIInChI=1S/C17H21N3O3/c1-19-11-5-4-6-12(19)10-13(9-11)23-17(22)20-15-8-3-2-7-14(15)18-16(20)21/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,21)/t11-,12+,13?
InChIKeyKZVMQYAJSJAUSO-FUNVUKJBSA-N
MW315.37 g/mol
LogP2.33
Rot. Bonds1

About [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate

[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate (PubChem CID 14762847) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
PubChem CID14762847
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
SMILESCN1[C@@H]2CCC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2
InChIInChI=1S/C17H21N3O3/c1-19-11-5-4-6-12(19)10-13(9-11)23-17(22)20-15-8-3-2-7-14(15)18-16(20)21/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,21)/t11-,12+,13?
InChIKeyKZVMQYAJSJAUSO-FUNVUKJBSA-N
XLogP2.33
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate?
The IUPAC name of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate (CID 14762847) is [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate?
The canonical SMILES for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate is CN1[C@@H]2CCC[C@H]1CC(OC(=O)n1c(=O)[nH]c3ccccc31)C2.
What is the InChIKey of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate?
The InChIKey is KZVMQYAJSJAUSO-FUNVUKJBSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-11-5-4-6-12(19)10-13(9-11)23-17(22)20-15-8-3-2-7-14(15)18-16(20)21/h2-3,7-8,11-13H,4-6,9-10H2,1H3,(H,18,21)/t11-,12+,13?.
What are the key properties of [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate?
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 14762847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).