3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

C14H19NO — CID 3024932

IUPAC3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2CC(C)(C)C(=O)N2)cc1
InChIInChI=1S/C14H19NO/c1-10-4-6-11(7-5-10)8-12-9-14(2,3)13(16)15-12/h4-7,12H,8-9H2,1-3H3,(H,15,16)
InChIKeyNOSWEUUFFARIPE-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.45
Rot. Bonds2

About 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one

3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one (PubChem CID 3024932) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
PubChem CID3024932
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
SMILESCc1ccc(CC2CC(C)(C)C(=O)N2)cc1
InChIInChI=1S/C14H19NO/c1-10-4-6-11(7-5-10)8-12-9-14(2,3)13(16)15-12/h4-7,12H,8-9H2,1-3H3,(H,15,16)
InChIKeyNOSWEUUFFARIPE-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one (CID 3024932) is 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one is Cc1ccc(CC2CC(C)(C)C(=O)N2)cc1.
What is the InChIKey of 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is NOSWEUUFFARIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c1-10-4-6-11(7-5-10)8-12-9-14(2,3)13(16)15-12/h4-7,12H,8-9H2,1-3H3,(H,15,16).
What are the key properties of 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one?
3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 217.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 3024932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).