5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one

C15H21NO3 — CID 3024924

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCOc1ccc(CC2CC(C)(C)C(=O)N2)cc1OC
InChIInChI=1S/C15H21NO3/c1-15(2)9-11(16-14(15)17)7-10-5-6-12(18-3)13(8-10)19-4/h5-6,8,11H,7,9H2,1-4H3,(H,16,17)
InChIKeyAYPBVTIYNBOWCS-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.16
Rot. Bonds4

About 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one

5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one (PubChem CID 3024924) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one
PubChem CID3024924
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one
SMILESCOc1ccc(CC2CC(C)(C)C(=O)N2)cc1OC
InChIInChI=1S/C15H21NO3/c1-15(2)9-11(16-14(15)17)7-10-5-6-12(18-3)13(8-10)19-4/h5-6,8,11H,7,9H2,1-4H3,(H,16,17)
InChIKeyAYPBVTIYNBOWCS-UHFFFAOYSA-N
XLogP2.16
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one (CID 3024924) is 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one is COc1ccc(CC2CC(C)(C)C(=O)N2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
The InChIKey is AYPBVTIYNBOWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)9-11(16-14(15)17)7-10-5-6-12(18-3)13(8-10)19-4/h5-6,8,11H,7,9H2,1-4H3,(H,16,17).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one?
5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-3,3-dimethylpyrrolidin-2-one is sourced from PubChem (CID 3024924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).