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

C18H33NO2 — CID 79078013

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-12-17(20)18-14-19-13-10-11-16(19)15-21-18/h16,18H,2-15H2,1H3
InChIKeyWQCAAHYYFQHMGG-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.95
Rot. Bonds10

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one (PubChem CID 79078013) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one
PubChem CID79078013
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one
SMILESCCCCCCCCCCC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-12-17(20)18-14-19-13-10-11-16(19)15-21-18/h16,18H,2-15H2,1H3
InChIKeyWQCAAHYYFQHMGG-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,5,5-trifluoropentan-1-one
CID 113326855
(2R,8AS)-2-ethoxyhexahydroindolizin-7(1H)-one
CID 45091338
(2S,8aS)-2-methoxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-one
CID 69614604
(2R,8aS)-2-methoxy-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-one
CID 69765084
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)propan-2-one
CID 177009585
2-ethoxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-one
CID 21922681
1-(4-Methylmorpholin-2-yl)tridecan-1-one
CID 79077559
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 79077720
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)butan-1-one
CID 79077722
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one
CID 79077723
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-methylcyclohexyl)methanone
CID 79077912
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)octan-1-one
CID 79077917

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)undecan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one (CID 79078013) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-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)undecan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one is CCCCCCCCCCC(=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)undecan-1-one?
The InChIKey is WQCAAHYYFQHMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-12-17(20)18-14-19-13-10-11-16(19)15-21-18/h16,18H,2-15H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)undecan-1-one has a molecular weight of 295.47 g/mol, XLogP of 3.95, 10 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)undecan-1-one is sourced from PubChem (CID 79078013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).