[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate

C17H21N3O4 — CID 14762833

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate
SMILESCOc1ccc2[nH]c(=O)n(C(=O)OC3C[C@H]4CC[C@@H](C3)N4C)c2c1
InChIInChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)/t10-,11+,13?
InChIKeyHKBNGEJJECJLOW-QYJAPNMZSA-N
MW331.37 g/mol
LogP1.95
Rot. Bonds2

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate (PubChem CID 14762833) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate
PubChem CID14762833
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate
SMILESCOc1ccc2[nH]c(=O)n(C(=O)OC3C[C@H]4CC[C@@H](C3)N4C)c2c1
InChIInChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)/t10-,11+,13?
InChIKeyHKBNGEJJECJLOW-QYJAPNMZSA-N
XLogP1.95
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate (CID 14762833) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate is COc1ccc2[nH]c(=O)n(C(=O)OC3C[C@H]4CC[C@@H](C3)N4C)c2c1.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate?
The InChIKey is HKBNGEJJECJLOW-QYJAPNMZSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-19-10-3-4-11(19)8-13(7-10)24-17(22)20-15-9-12(23-2)5-6-14(15)18-16(20)21/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,18,21)/t10-,11+,13?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 6-methoxy-2-oxo-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 14762833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).