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

C15H25NO2 — CID 135039954

IUPAC(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCCCCC12CCC[C@@H](CC(=O)C1)N2C(C)=O
InChIInChI=1S/C15H25NO2/c1-3-4-5-8-15-9-6-7-13(10-14(18)11-15)16(15)12(2)17/h13H,3-11H2,1-2H3/t13-,15?/m0/s1
InChIKeyGMVIFSSMJMFKLT-CFMCSPIPSA-N
MW251.37 g/mol
LogP3.07
Rot. Bonds4

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

(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one (PubChem CID 135039954) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
PubChem CID135039954
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one
SMILESCCCCCC12CCC[C@@H](CC(=O)C1)N2C(C)=O
InChIInChI=1S/C15H25NO2/c1-3-4-5-8-15-9-6-7-13(10-14(18)11-15)16(15)12(2)17/h13H,3-11H2,1-2H3/t13-,15?/m0/s1
InChIKeyGMVIFSSMJMFKLT-CFMCSPIPSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.07
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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Related Compounds

1-pentyl-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 155270750
(4aS,7aS)-7a-butyl-2-methyl-1,4,4a,5,6,7-hexahydrocyclopenta[c]pyridazin-3-one
CID 102029853
(1R,5S)-1-tert-butyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 176653719
1-hydroxy-2-methyl-2-pentyl-1-azaspiro[5.5]undecan-4-one
CID 71172608
methyl-[(1S,5R)-1-methyl-3-oxo-9-azabicyclo[3.3.1]nonan-9-yl]borinic acid
CID 163568795
3-(1-acetyl-2,2,6,6-tetramethylpiperidin-4-yl)-3-dodecylpyrrolidine-2,5-dione
CID 154520692
methyl (1R,2R,5S)-1-butyl-2-(hydroxymethyl)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 101436383
6-(2-oxopropyl)-6-pentylpiperidin-2-one
CID 10585296
tert-butyl 1-hydroxy-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 142641725
9-methyl-3-pentyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171952833
1-(1-octylcyclopropyl)ethanone
CID 22042371
8-butyl-8-azabicyclo[3.2.1]octan-3-one;hydroiodide
CID 172885108

Frequently Asked Questions

What is the IUPAC name of (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one (CID 135039954) is (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one is CCCCCC12CCC[C@@H](CC(=O)C1)N2C(C)=O.
What is the InChIKey of (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
The InChIKey is GMVIFSSMJMFKLT-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H25NO2/c1-3-4-5-8-15-9-6-7-13(10-14(18)11-15)16(15)12(2)17/h13H,3-11H2,1-2H3/t13-,15?/m0/s1.
What are the key properties of (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one?
(5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one has a molecular weight of 251.37 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-acetyl-1-pentyl-9-azabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 135039954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).