(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H19NO3 — CID 63768096

IUPAC(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCO)cc1)N1C2CCC1CC(O)C2
InChIInChI=1S/C17H19NO3/c19-9-1-2-12-3-5-13(6-4-12)17(21)18-14-7-8-15(18)11-16(20)10-14/h3-6,14-16,19-20H,7-11H2
InChIKeyKEGGNCMKGRSNGG-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.16
Rot. Bonds1

About (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 63768096) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID63768096
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCO)cc1)N1C2CCC1CC(O)C2
InChIInChI=1S/C17H19NO3/c19-9-1-2-12-3-5-13(6-4-12)17(21)18-14-7-8-15(18)11-16(20)10-14/h3-6,14-16,19-20H,7-11H2
InChIKeyKEGGNCMKGRSNGG-UHFFFAOYSA-N
XLogP1.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone with MolForge

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Related Compounds

[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63768272
(3,4-dihydroxypyrrolidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 106673086
(4-aminophenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone;hydrochloride
CID 119706378
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(methylamino)phenyl]methanone
CID 55237037
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 63763280
(2,6-dimethylpiperidin-1-yl)-[4-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60816372
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 82753345
[4-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 60817303
3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzonitrile
CID 63762536
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 63768096) is (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is O=C(c1ccc(C#CCO)cc1)N1C2CCC1CC(O)C2.
What is the InChIKey of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is KEGGNCMKGRSNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-9-1-2-12-3-5-13(6-4-12)17(21)18-14-7-8-15(18)11-16(20)10-14/h3-6,14-16,19-20H,7-11H2.
What are the key properties of (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 285.34 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 63768096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).