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

C16H31NO2 — CID 79087401

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol
SMILESCCCCCCCCC(O)C1CN2CCCC2CO1
InChIInChI=1S/C16H31NO2/c1-2-3-4-5-6-7-10-15(18)16-12-17-11-8-9-14(17)13-19-16/h14-16,18H,2-13H2,1H3
InChIKeyKILCIWWZOHMOLX-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.96
Rot. Bonds8

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol (PubChem CID 79087401) has the molecular formula C16H31NO2 and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol
PubChem CID79087401
Molecular FormulaC16H31NO2
Molecular Weight269.43 g/mol
Exact Mass269.24
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol
SMILESCCCCCCCCC(O)C1CN2CCCC2CO1
InChIInChI=1S/C16H31NO2/c1-2-3-4-5-6-7-10-15(18)16-12-17-11-8-9-14(17)13-19-16/h14-16,18H,2-13H2,1H3
InChIKeyKILCIWWZOHMOLX-UHFFFAOYSA-N
XLogP2.96
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.96
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)nonan-1-ol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol (CID 79087401) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-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)nonan-1-ol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol is CCCCCCCCC(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)nonan-1-ol?
The InChIKey is KILCIWWZOHMOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-10-15(18)16-12-17-11-8-9-14(17)13-19-16/h14-16,18H,2-13H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-ol has a molecular weight of 269.43 g/mol, XLogP of 2.96, 8 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)nonan-1-ol is sourced from PubChem (CID 79087401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).