5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one

C12H18N2O — CID 104687361

IUPAC5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one
SMILESCCn1ccc(CC2(C)CCC(=O)N2)c1
InChIInChI=1S/C12H18N2O/c1-3-14-7-5-10(9-14)8-12(2)6-4-11(15)13-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,15)
InChIKeyUQLMDMNVHHLGNI-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.72
Rot. Bonds3

About 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one

5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one (PubChem CID 104687361) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one
PubChem CID104687361
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one
SMILESCCn1ccc(CC2(C)CCC(=O)N2)c1
InChIInChI=1S/C12H18N2O/c1-3-14-7-5-10(9-14)8-12(2)6-4-11(15)13-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,15)
InChIKeyUQLMDMNVHHLGNI-UHFFFAOYSA-N
XLogP1.72
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one (CID 104687361) is 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one is CCn1ccc(CC2(C)CCC(=O)N2)c1.
What is the InChIKey of 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one?
The InChIKey is UQLMDMNVHHLGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-14-7-5-10(9-14)8-12(2)6-4-11(15)13-12/h5,7,9H,3-4,6,8H2,1-2H3,(H,13,15).
What are the key properties of 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one?
5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylpyrrol-3-yl)methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 104687361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).