(5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one

C13H23NO — CID 134964180

IUPAC(5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCCCCC12CCC[C@@H](CC(=O)C1)N2
InChIInChI=1S/C13H23NO/c1-2-3-4-7-13-8-5-6-11(14-13)9-12(15)10-13/h11,14H,2-10H2,1H3/t11-,13?/m0/s1
InChIKeyKHMVXSQLPUNRCF-AMGKYWFPSA-N
MW209.33 g/mol
LogP2.81
Rot. Bonds4

About (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one

(5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 134964180) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID134964180
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCCCCC12CCC[C@@H](CC(=O)C1)N2
InChIInChI=1S/C13H23NO/c1-2-3-4-7-13-8-5-6-11(14-13)9-12(15)10-13/h11,14H,2-10H2,1H3/t11-,13?/m0/s1
InChIKeyKHMVXSQLPUNRCF-AMGKYWFPSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one (CID 134964180) is (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one is CCCCCC12CCC[C@@H](CC(=O)C1)N2.
What is the InChIKey of (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is KHMVXSQLPUNRCF-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H23NO/c1-2-3-4-7-13-8-5-6-11(14-13)9-12(15)10-13/h11,14H,2-10H2,1H3/t11-,13?/m0/s1.
What are the key properties of (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
(5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 209.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 134964180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).