1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone

C8H14N2O2 — CID 126787152

IUPAC1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone
SMILESCC(=O)N1CCOC2CNCC21
InChIInChI=1S/C8H14N2O2/c1-6(11)10-2-3-12-8-5-9-4-7(8)10/h7-9H,2-5H2,1H3
InChIKeyPAFLJSQENSIAIJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.79
Rot. Bonds

About 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone

1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone (PubChem CID 126787152) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone
PubChem CID126787152
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone
SMILESCC(=O)N1CCOC2CNCC21
InChIInChI=1S/C8H14N2O2/c1-6(11)10-2-3-12-8-5-9-4-7(8)10/h7-9H,2-5H2,1H3
InChIKeyPAFLJSQENSIAIJ-UHFFFAOYSA-N
XLogP-0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone?
The IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone (CID 126787152) is 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone.
What is the SMILES notation for 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone?
The canonical SMILES for 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone is CC(=O)N1CCOC2CNCC21.
What is the InChIKey of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone?
The InChIKey is PAFLJSQENSIAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-6(11)10-2-3-12-8-5-9-4-7(8)10/h7-9H,2-5H2,1H3.
What are the key properties of 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone?
1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone has a molecular weight of 170.21 g/mol, XLogP of -0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl)ethanone is sourced from PubChem (CID 126787152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).