3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C15H17NO3 — CID 103552288

IUPAC3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1ccc(CCO)cc1
InChIInChI=1S/C15H17NO3/c17-8-7-10-1-5-13(6-2-10)16-14(18)11-3-4-12(9-11)15(16)19/h1-2,5-6,11-12,17H,3-4,7-9H2
InChIKeyXCQGNJNGGLCLNF-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.51
Rot. Bonds3

About 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552288) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552288
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1ccc(CCO)cc1
InChIInChI=1S/C15H17NO3/c17-8-7-10-1-5-13(6-2-10)16-14(18)11-3-4-12(9-11)15(16)19/h1-2,5-6,11-12,17H,3-4,7-9H2
InChIKeyXCQGNJNGGLCLNF-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-hydroxyethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 61221981
2-[4-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanethioamide
CID 103551897
3-[4-(2-hydroxyethyl)phenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836679
3-[3-(hydroxymethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552285
(1S,5R)-3-phenyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 101481235
(3S)-1-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)anilino]pyrrolidine-2,5-dione
CID 710161
(1S,2S,6R,7R,8S,10R)-4-(4-propylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68543268
3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
CID 103979379
3-[4-(2-hydroxyethyl)phenyl]-1,3-oxazolidin-2-one
CID 23020757
3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
CID 102689477
1-[4-(2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117373475
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552288) is 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1ccc(CCO)cc1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is XCQGNJNGGLCLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c17-8-7-10-1-5-13(6-2-10)16-14(18)11-3-4-12(9-11)15(16)19/h1-2,5-6,11-12,17H,3-4,7-9H2.
What are the key properties of 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 259.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).