3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one

C9H15NO2 — CID 115071421

IUPAC3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOCCCN1CC2CC2C1=O
InChIInChI=1S/C9H15NO2/c1-12-4-2-3-10-6-7-5-8(7)9(10)11/h7-8H,2-6H2,1H3
InChIKeyJAXYQMXYODWEBA-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.50
Rot. Bonds4

About 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one

3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 115071421) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID115071421
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one
SMILESCOCCCN1CC2CC2C1=O
InChIInChI=1S/C9H15NO2/c1-12-4-2-3-10-6-7-5-8(7)9(10)11/h7-8H,2-6H2,1H3
InChIKeyJAXYQMXYODWEBA-UHFFFAOYSA-N
XLogP0.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one (CID 115071421) is 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one is COCCCN1CC2CC2C1=O.
What is the InChIKey of 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is JAXYQMXYODWEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-4-2-3-10-6-7-5-8(7)9(10)11/h7-8H,2-6H2,1H3.
What are the key properties of 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one?
3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 169.22 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 115071421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).