2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

C13H20N2O3 — CID 66208521

IUPAC2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)C1=COCCO1
InChIInChI=1S/C13H20N2O3/c1-2-11-10-6-14-5-9(10)7-15(11)13(16)12-8-17-3-4-18-12/h8-11,14H,2-7H2,1H3
InChIKeyXCZJBZPSYKKEGY-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.33
Rot. Bonds2

About 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone

2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (PubChem CID 66208521) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
PubChem CID66208521
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)C1=COCCO1
InChIInChI=1S/C13H20N2O3/c1-2-11-10-6-14-5-9(10)7-15(11)13(16)12-8-17-3-4-18-12/h8-11,14H,2-7H2,1H3
InChIKeyXCZJBZPSYKKEGY-UHFFFAOYSA-N
XLogP0.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The IUPAC name of 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone (CID 66208521) is 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone.
What is the SMILES notation for 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The canonical SMILES for 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is CCC1C2CNCC2CN1C(=O)C1=COCCO1.
What is the InChIKey of 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
The InChIKey is XCZJBZPSYKKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-11-10-6-14-5-9(10)7-15(11)13(16)12-8-17-3-4-18-12/h8-11,14H,2-7H2,1H3.
What are the key properties of 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone?
2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone has a molecular weight of 252.31 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-dioxin-5-yl-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)methanone is sourced from PubChem (CID 66208521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).