1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one

C13H24N2O2 — CID 55220169

IUPAC1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C13H24N2O2/c1-2-6-17-7-5-13(16)15-11-3-4-12(15)9-10(14)8-11/h10-12H,2-9,14H2,1H3
InChIKeyXYKADRATQQGZIR-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.28
Rot. Bonds5

About 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one

1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one (PubChem CID 55220169) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one.

Molecular Properties

Compound Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one
PubChem CID55220169
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one
SMILESCCCOCCC(=O)N1C2CCC1CC(N)C2
InChIInChI=1S/C13H24N2O2/c1-2-6-17-7-5-13(16)15-11-3-4-12(15)9-10(14)8-11/h10-12H,2-9,14H2,1H3
InChIKeyXYKADRATQQGZIR-UHFFFAOYSA-N
XLogP1.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.28
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-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one?
The IUPAC name of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one (CID 55220169) is 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one.
What is the SMILES notation for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one?
The canonical SMILES for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one is CCCOCCC(=O)N1C2CCC1CC(N)C2.
What is the InChIKey of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one?
The InChIKey is XYKADRATQQGZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-2-6-17-7-5-13(16)15-11-3-4-12(15)9-10(14)8-11/h10-12H,2-9,14H2,1H3.
What are the key properties of 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one?
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-propoxypropan-1-one is sourced from PubChem (CID 55220169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).