5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one

C16H23NO2 — CID 104687511

IUPAC5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
SMILESCCC1(Cc2cccc(OC(C)C)c2)CCC(=O)N1
InChIInChI=1S/C16H23NO2/c1-4-16(9-8-15(18)17-16)11-13-6-5-7-14(10-13)19-12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,17,18)
InChIKeyVGGAUKIHXCXLFZ-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.08
Rot. Bonds5

About 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one

5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 104687511) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
PubChem CID104687511
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one
SMILESCCC1(Cc2cccc(OC(C)C)c2)CCC(=O)N1
InChIInChI=1S/C16H23NO2/c1-4-16(9-8-15(18)17-16)11-13-6-5-7-14(10-13)19-12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,17,18)
InChIKeyVGGAUKIHXCXLFZ-UHFFFAOYSA-N
XLogP3.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[4-(difluoromethoxy)phenyl]methyl]-5-ethylpyrrolidin-2-one
CID 104687413
2-(3-propan-2-yloxyphenyl)acetyl chloride
CID 18333440
5-ethyl-5-[[4-(methoxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 113441378
5-ethyl-5-[(4-pentoxyphenyl)methyl]pyrrolidin-2-one
CID 104687527
N-(3,3-diphenylpropyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42424462
(5R)-5-[3-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 98336017
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 45172145
5-ethyl-5-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-one
CID 113441381
methyl (2S)-3-methyl-2-[3-[(2S)-2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoylamino]butanoate
CID 26281257
1-[[(3-propan-2-yloxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 62866200
5-[(2,3-dimethylphenyl)methyl]-5-(2-methylpropyl)pyrrolidin-2-one
CID 104687622

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one (CID 104687511) is 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one is CCC1(Cc2cccc(OC(C)C)c2)CCC(=O)N1.
What is the InChIKey of 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is VGGAUKIHXCXLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-16(9-8-15(18)17-16)11-13-6-5-7-14(10-13)19-12(2)3/h5-7,10,12H,4,8-9,11H2,1-3H3,(H,17,18).
What are the key properties of 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one?
5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 261.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-[(3-propan-2-yloxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 104687511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).