1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one

C20H26N2O3 — CID 91643063

IUPAC1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(N2CCC(C(=O)N3C4CCC3CC(O)C4)C2=O)c1
InChIInChI=1S/C20H26N2O3/c1-12-7-13(2)9-16(8-12)21-6-5-18(19(21)24)20(25)22-14-3-4-15(22)11-17(23)10-14/h7-9,14-15,17-18,23H,3-6,10-11H2,1-2H3
InChIKeyXFSVBGGBWFKJHP-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.17
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one

1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one (PubChem CID 91643063) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one
PubChem CID91643063
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one
SMILESCc1cc(C)cc(N2CCC(C(=O)N3C4CCC3CC(O)C4)C2=O)c1
InChIInChI=1S/C20H26N2O3/c1-12-7-13(2)9-16(8-12)21-6-5-18(19(21)24)20(25)22-14-3-4-15(22)11-17(23)10-14/h7-9,14-15,17-18,23H,3-6,10-11H2,1-2H3
InChIKeyXFSVBGGBWFKJHP-UHFFFAOYSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one (CID 91643063) is 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one is Cc1cc(C)cc(N2CCC(C(=O)N3C4CCC3CC(O)C4)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one?
The InChIKey is XFSVBGGBWFKJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-12-7-13(2)9-16(8-12)21-6-5-18(19(21)24)20(25)22-14-3-4-15(22)11-17(23)10-14/h7-9,14-15,17-18,23H,3-6,10-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one?
1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one has a molecular weight of 342.44 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 91643063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).