1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one

C17H21NO2 — CID 76952496

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H21NO2/c1-12-2-4-13(5-3-12)6-9-17(20)18-14-7-8-15(18)11-16(19)10-14/h2-6,9,14-16,19H,7-8,10-11H2,1H3
InChIKeyUATDZQYAUUDXOM-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.52
Rot. Bonds2

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one (PubChem CID 76952496) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one
PubChem CID76952496
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H21NO2/c1-12-2-4-13(5-3-12)6-9-17(20)18-14-7-8-15(18)11-16(19)10-14/h2-6,9,14-16,19H,7-8,10-11H2,1H3
InChIKeyUATDZQYAUUDXOM-UHFFFAOYSA-N
XLogP2.52
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one (CID 76952496) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2C3CCC2CC(O)C3)cc1.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is UATDZQYAUUDXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-2-4-13(5-3-12)6-9-17(20)18-14-7-8-15(18)11-16(19)10-14/h2-6,9,14-16,19H,7-8,10-11H2,1H3.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 76952496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).