5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

C17H25NO — CID 104687622

IUPAC5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCc1cccc(CC2(CC(C)C)CCC(=O)N2)c1C
InChIInChI=1S/C17H25NO/c1-12(2)10-17(9-8-16(19)18-17)11-15-7-5-6-13(3)14(15)4/h5-7,12H,8-11H2,1-4H3,(H,18,19)
InChIKeyNOVQWSCAVSCISU-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.54
Rot. Bonds4

About 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one

5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 104687622) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID104687622
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCc1cccc(CC2(CC(C)C)CCC(=O)N2)c1C
InChIInChI=1S/C17H25NO/c1-12(2)10-17(9-8-16(19)18-17)11-15-7-5-6-13(3)14(15)4/h5-7,12H,8-11H2,1-4H3,(H,18,19)
InChIKeyNOVQWSCAVSCISU-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one (CID 104687622) is 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is Cc1cccc(CC2(CC(C)C)CCC(=O)N2)c1C.
What is the InChIKey of 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is NOVQWSCAVSCISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12(2)10-17(9-8-16(19)18-17)11-15-7-5-6-13(3)14(15)4/h5-7,12H,8-11H2,1-4H3,(H,18,19).
What are the key properties of 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one?
5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 259.39 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 104687622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).