3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one

C17H31N3O2 — CID 91925908

IUPAC3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCCCC(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C17H31N3O2/c1-4-5-16(21)19-12-10-18(11-13-19)15-7-9-20(17(15)22)8-6-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyICNTXIHCKXFUMG-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.58
Rot. Bonds6

About 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one

3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 91925908) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID91925908
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one
SMILESCCCC(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1
InChIInChI=1S/C17H31N3O2/c1-4-5-16(21)19-12-10-18(11-13-19)15-7-9-20(17(15)22)8-6-14(2)3/h14-15H,4-13H2,1-3H3
InChIKeyICNTXIHCKXFUMG-UHFFFAOYSA-N
XLogP1.58
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one (CID 91925908) is 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one is CCCC(=O)N1CCN(C2CCN(CCC(C)C)C2=O)CC1.
What is the InChIKey of 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is ICNTXIHCKXFUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-4-5-16(21)19-12-10-18(11-13-19)15-7-9-20(17(15)22)8-6-14(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one?
3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 309.45 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoylpiperazin-1-yl)-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 91925908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).