5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone

C13H15NO3 — CID 67612793

IUPAC5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CCCC2OCOC21
InChIInChI=1S/C13H15NO3/c15-12(10-5-2-1-3-6-10)14-8-4-7-11-13(14)17-9-16-11/h1-3,5-6,11,13H,4,7-9H2
InChIKeyGQSWCMUQYKIFJF-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.62
Rot. Bonds1

About 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone

5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone (PubChem CID 67612793) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone.

Molecular Properties

Compound Name5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone
PubChem CID67612793
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CCCC2OCOC21
InChIInChI=1S/C13H15NO3/c15-12(10-5-2-1-3-6-10)14-8-4-7-11-13(14)17-9-16-11/h1-3,5-6,11,13H,4,7-9H2
InChIKeyGQSWCMUQYKIFJF-UHFFFAOYSA-N
XLogP1.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone?
The IUPAC name of 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone (CID 67612793) is 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone.
What is the SMILES notation for 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone?
The canonical SMILES for 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone is O=C(c1ccccc1)N1CCCC2OCOC21.
What is the InChIKey of 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone?
The InChIKey is GQSWCMUQYKIFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-12(10-5-2-1-3-6-10)14-8-4-7-11-13(14)17-9-16-11/h1-3,5-6,11,13H,4,7-9H2.
What are the key properties of 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone?
5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone has a molecular weight of 233.27 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyridin-4-yl(phenyl)methanone is sourced from PubChem (CID 67612793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).