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

C16H18FN3O3 — CID 14762819

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2
InChIInChI=1S/C16H18FN3O3/c1-19-10-3-4-11(19)8-12(7-10)23-16(22)20-14-5-2-9(17)6-13(14)18-15(20)21/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,18,21)/t10-,11+,12?
InChIKeyWRFPPGUUZOKVPQ-FOSCPWQOSA-N
MW319.34 g/mol
LogP2.08
Rot. Bonds1

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

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate (PubChem CID 14762819) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate
PubChem CID14762819
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2
InChIInChI=1S/C16H18FN3O3/c1-19-10-3-4-11(19)8-12(7-10)23-16(22)20-14-5-2-9(17)6-13(14)18-15(20)21/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,18,21)/t10-,11+,12?
InChIKeyWRFPPGUUZOKVPQ-FOSCPWQOSA-N
XLogP2.08
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate (CID 14762819) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate is CN1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(F)ccc31)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate?
The InChIKey is WRFPPGUUZOKVPQ-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-19-10-3-4-11(19)8-12(7-10)23-16(22)20-14-5-2-9(17)6-13(14)18-15(20)21/h2,5-6,10-12H,3-4,7-8H2,1H3,(H,18,21)/t10-,11+,12?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 5-fluoro-2-oxo-3H-benzimidazole-1-carboxylate is sourced from PubChem (CID 14762819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).