(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C18H20F3N3O3 — CID 118436575

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ncccc13)C2
InChIInChI=1S/C18H20F3N3O3/c1-23-11-5-13(6-12(23)9-26-8-11)27-17(25)15-7-24(10-18(19,20)21)16-14(15)3-2-4-22-16/h2-4,7,11-13H,5-6,8-10H2,1H3
InChIKeyKRGNCEFMJYXXEC-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.62
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 118436575) has the molecular formula C18H20F3N3O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID118436575
Molecular FormulaC18H20F3N3O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ncccc13)C2
InChIInChI=1S/C18H20F3N3O3/c1-23-11-5-13(6-12(23)9-26-8-11)27-17(25)15-7-24(10-18(19,20)21)16-14(15)3-2-4-22-16/h2-4,7,11-13H,5-6,8-10H2,1H3
InChIKeyKRGNCEFMJYXXEC-UHFFFAOYSA-N
XLogP2.62
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 118436575) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CC(F)(F)F)c3ncccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is KRGNCEFMJYXXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O3/c1-23-11-5-13(6-12(23)9-26-8-11)27-17(25)15-7-24(10-18(19,20)21)16-14(15)3-2-4-22-16/h2-4,7,11-13H,5-6,8-10H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 383.37 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 118436575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).