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

C18H23NO2 — CID 76952500

IUPAC3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2C3CCC2CC(O)C3)c(C)c1
InChIInChI=1S/C18H23NO2/c1-12-3-4-14(13(2)9-12)5-8-18(21)19-15-6-7-16(19)11-17(20)10-15/h3-5,8-9,15-17,20H,6-7,10-11H2,1-2H3
InChIKeyDPKSNGHYJWOXBU-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.83
Rot. Bonds2

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

3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (PubChem CID 76952500) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
PubChem CID76952500
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
SMILESCc1ccc(C=CC(=O)N2C3CCC2CC(O)C3)c(C)c1
InChIInChI=1S/C18H23NO2/c1-12-3-4-14(13(2)9-12)5-8-18(21)19-15-6-7-16(19)11-17(20)10-15/h3-5,8-9,15-17,20H,6-7,10-11H2,1-2H3
InChIKeyDPKSNGHYJWOXBU-UHFFFAOYSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.83
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 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one (CID 76952500) is 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is Cc1ccc(C=CC(=O)N2C3CCC2CC(O)C3)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
The InChIKey is DPKSNGHYJWOXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-12-3-4-14(13(2)9-12)5-8-18(21)19-15-6-7-16(19)11-17(20)10-15/h3-5,8-9,15-17,20H,6-7,10-11H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one?
3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one is sourced from PubChem (CID 76952500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).