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

C13H25NO2 — CID 79087306

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol
SMILESCCCCCC(O)C1CN2CCCC2CO1
InChIInChI=1S/C13H25NO2/c1-2-3-4-7-12(15)13-9-14-8-5-6-11(14)10-16-13/h11-13,15H,2-10H2,1H3
InChIKeyLJRIXCZOJGCXGS-UHFFFAOYSA-N
MW227.35 g/mol
LogP1.79
Rot. Bonds5

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol (PubChem CID 79087306) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol
PubChem CID79087306
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol
SMILESCCCCCC(O)C1CN2CCCC2CO1
InChIInChI=1S/C13H25NO2/c1-2-3-4-7-12(15)13-9-14-8-5-6-11(14)10-16-13/h11-13,15H,2-10H2,1H3
InChIKeyLJRIXCZOJGCXGS-UHFFFAOYSA-N
XLogP1.79
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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)hexan-1-ol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol (CID 79087306) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol is CCCCCC(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)hexan-1-ol?
The InChIKey is LJRIXCZOJGCXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-2-3-4-7-12(15)13-9-14-8-5-6-11(14)10-16-13/h11-13,15H,2-10H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)hexan-1-ol has a molecular weight of 227.35 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 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)hexan-1-ol is sourced from PubChem (CID 79087306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).