[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

C16H19N3O2 — CID 24752838

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2
InChIInChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12?
InChIKeyWQGFCATXRXQKNB-FOSCPWQOSA-N
MW285.35 g/mol
LogP2.34
Rot. Bonds2

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 24752838) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID24752838
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2
InChIInChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12?
InChIKeyWQGFCATXRXQKNB-FOSCPWQOSA-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 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate (CID 24752838) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ncccc13)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is WQGFCATXRXQKNB-FOSCPWQOSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19-10-4-5-11(19)8-12(7-10)21-16(20)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)/t10-,11+,12?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate?
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-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 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1H-pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 24752838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).