[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C21H27F2N3O3 — CID 154465326

IUPAC[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCC(C)(C)[C@@]12COC[C@H](C[C@H](OC(=O)c3cn(CC(F)F)c4ncccc34)C1)N2
InChIInChI=1S/C21H27F2N3O3/c1-20(2,3)21-8-14(7-13(25-21)11-28-12-21)29-19(27)16-9-26(10-17(22)23)18-15(16)5-4-6-24-18/h4-6,9,13-14,17,25H,7-8,10-12H2,1-3H3/t13-,14-,21-/m0/s1
InChIKeyPAPHTJUXGYDYLA-RXSFTSLZSA-N
MW407.46 g/mol
LogP3.39
Rot. Bonds4

About [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 154465326) has the molecular formula C21H27F2N3O3 and a molecular weight of 407.46 g/mol. Its IUPAC name is [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID154465326
Molecular FormulaC21H27F2N3O3
Molecular Weight407.46 g/mol
Exact Mass407.20
IUPAC Name[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCC(C)(C)[C@@]12COC[C@H](C[C@H](OC(=O)c3cn(CC(F)F)c4ncccc34)C1)N2
InChIInChI=1S/C21H27F2N3O3/c1-20(2,3)21-8-14(7-13(25-21)11-28-12-21)29-19(27)16-9-26(10-17(22)23)18-15(16)5-4-6-24-18/h4-6,9,13-14,17,25H,7-8,10-12H2,1-3H3/t13-,14-,21-/m0/s1
InChIKeyPAPHTJUXGYDYLA-RXSFTSLZSA-N
XLogP3.39
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 154465326) is [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CC(C)(C)[C@@]12COC[C@H](C[C@H](OC(=O)c3cn(CC(F)F)c4ncccc34)C1)N2.
What is the InChIKey of [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is PAPHTJUXGYDYLA-RXSFTSLZSA-N. The full InChI is InChI=1S/C21H27F2N3O3/c1-20(2,3)21-8-14(7-13(25-21)11-28-12-21)29-19(27)16-9-26(10-17(22)23)18-15(16)5-4-6-24-18/h4-6,9,13-14,17,25H,7-8,10-12H2,1-3H3/t13-,14-,21-/m0/s1.
What are the key properties of [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
[(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,7S)-1-tert-butyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl] 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 154465326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).