(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one

C17H23NO — CID 11777243

IUPAC(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2CCCCc1ccccc1
InChIInChI=1S/C17H23NO/c19-17-12-15-9-10-16(13-17)18(15)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+
InChIKeyQWBZCGIFRAFUJF-IYBDPMFKSA-N
MW257.38 g/mol
LogP3.21
Rot. Bonds5

About (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one

(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 11777243) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID11777243
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1C[C@H]2CC[C@@H](C1)N2CCCCc1ccccc1
InChIInChI=1S/C17H23NO/c19-17-12-15-9-10-16(13-17)18(15)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+
InChIKeyQWBZCGIFRAFUJF-IYBDPMFKSA-N
XLogP3.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.21
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

8-(2-pyridin-4-ylethyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62740660
8-[2-(4-fluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62739073
4-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)butanamide
CID 62740306
trans-(1S,2R)-4-oxo-2-(3-phenylpropyl)cyclopentane-1-carboxylic acid
CID 22819708
8-benzyl-8-azabicyclo[3.2.1]octan-3-one;8-benzyl-3-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 159859403
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
4-phenylbutylbenzene
CID 141301927
1-[6-(3-phenylpropyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]propan-1-one
CID 11666232
1-[4-(3-phenylpropoxy)butyl]piperidin-4-amine
CID 141012569
oxalic acid;16-(4-phenylbutyl)-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3,5,7-tetraene
CID 19791515
4-(4-phenylbutyl)cyclohexan-1-one
CID 147953036
4-[(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzoic acid
CID 69152557

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one (CID 11777243) is (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1C[C@H]2CC[C@@H](C1)N2CCCCc1ccccc1.
What is the InChIKey of (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is QWBZCGIFRAFUJF-IYBDPMFKSA-N. The full InChI is InChI=1S/C17H23NO/c19-17-12-15-9-10-16(13-17)18(15)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2/t15-,16+.
What are the key properties of (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one?
(1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 257.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-(4-phenylbutyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 11777243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).