2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone

C11H14BrN3O2 — CID 68601576

IUPAC2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(Br)no1)N1CCC2NCCCC21
InChIInChI=1S/C11H14BrN3O2/c12-10-6-9(17-14-10)11(16)15-5-3-7-8(15)2-1-4-13-7/h6-8,13H,1-5H2
InChIKeyCUHNVLVNYRSLMI-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.40
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone

2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone (PubChem CID 68601576) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone
PubChem CID68601576
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Name2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone
SMILESO=C(c1cc(Br)no1)N1CCC2NCCCC21
InChIInChI=1S/C11H14BrN3O2/c12-10-6-9(17-14-10)11(16)15-5-3-7-8(15)2-1-4-13-7/h6-8,13H,1-5H2
InChIKeyCUHNVLVNYRSLMI-UHFFFAOYSA-N
XLogP1.40
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone (CID 68601576) is 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone is O=C(c1cc(Br)no1)N1CCC2NCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone?
The InChIKey is CUHNVLVNYRSLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c12-10-6-9(17-14-10)11(16)15-5-3-7-8(15)2-1-4-13-7/h6-8,13H,1-5H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone?
2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone has a molecular weight of 300.16 g/mol, XLogP of 1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl-(3-bromo-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 68601576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).