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

C16H29NO2 — CID 79077723

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C16H29NO2/c1-2-3-4-5-6-7-10-15(18)16-12-17-11-8-9-14(17)13-19-16/h14,16H,2-13H2,1H3
InChIKeyZNEXJYNCTLQXTD-UHFFFAOYSA-N
MW267.41 g/mol
LogP3.17
Rot. Bonds8

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one (PubChem CID 79077723) has the molecular formula C16H29NO2 and a molecular weight of 267.41 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-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one
PubChem CID79077723
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one
SMILESCCCCCCCCC(=O)C1CN2CCCC2CO1
InChIInChI=1S/C16H29NO2/c1-2-3-4-5-6-7-10-15(18)16-12-17-11-8-9-14(17)13-19-16/h14,16H,2-13H2,1H3
InChIKeyZNEXJYNCTLQXTD-UHFFFAOYSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.17
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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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-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one (CID 79077723) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-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)nonan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one 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-one?
The InChIKey is ZNEXJYNCTLQXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-10-15(18)16-12-17-11-8-9-14(17)13-19-16/h14,16H,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-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)nonan-1-one has a molecular weight of 267.41 g/mol, XLogP of 3.17, 8 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)nonan-1-one is sourced from PubChem (CID 79077723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).