1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one

C11H19NO2 — CID 79077722

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one
SMILESCCCC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C11H19NO2/c1-2-4-10(13)11-7-12-6-3-5-9(12)8-14-11/h9,11H,2-8H2,1H3
InChIKeyAXAFBSQBJLXQJJ-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.22
Rot. Bonds3

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one (PubChem CID 79077722) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one
PubChem CID79077722
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one
SMILESCCCC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C11H19NO2/c1-2-4-10(13)11-7-12-6-3-5-9(12)8-14-11/h9,11H,2-8H2,1H3
InChIKeyAXAFBSQBJLXQJJ-UHFFFAOYSA-N
XLogP1.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one (CID 79077722) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one is CCCC(=O)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one?
The InChIKey is AXAFBSQBJLXQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-4-10(13)11-7-12-6-3-5-9(12)8-14-11/h9,11H,2-8H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one is sourced from PubChem (CID 79077722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).