3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione

C16H22N2O4 — CID 58958720

IUPAC3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C1=C(C)C(=O)NC1=O
InChIInChI=1S/C16H22N2O4/c1-5-16(3,4)12(19)15(22)18-8-6-7-10(18)11-9(2)13(20)17-14(11)21/h10H,5-8H2,1-4H3,(H,17,20,21)
InChIKeyGHOZCHMAXKUQRG-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.96
Rot. Bonds4

About 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione

3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione (PubChem CID 58958720) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
PubChem CID58958720
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC1C1=C(C)C(=O)NC1=O
InChIInChI=1S/C16H22N2O4/c1-5-16(3,4)12(19)15(22)18-8-6-7-10(18)11-9(2)13(20)17-14(11)21/h10H,5-8H2,1-4H3,(H,17,20,21)
InChIKeyGHOZCHMAXKUQRG-UHFFFAOYSA-N
XLogP0.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-2H-triazole-4-carboxylic acid
CID 58958688
3,3-dimethyl-1-[2-(3-methylphenyl)pyrrolidin-1-yl]pentane-1,2-dione
CID 130438738
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 18738671
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N'-methylpyrrolidine-2-carbohydrazide
CID 142038755
3,3-dimethyl-1-[2-(5-sulfanylidene-2H-tetrazol-1-yl)pyrrolidin-1-yl]pentane-1,2-dione
CID 58958734
lithium;5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid;methyl 5-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate;hydroxide
CID 158383798
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]propanenitrile
CID 58958668
N-benzyl-2-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-1,3-thiazole-4-carboxamide
CID 23532324
1-(2,2-dimethylbutanoyl)pyrrolidine-2-carbaldehyde
CID 88907637
N-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-N-(methanesulfonamido)formamide
CID 87900888
2-[1-(2,2-dimethylbutanoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79546679
1-[2-(aminomethyl)pyrrolidin-1-yl]-2,2-dimethylbutan-1-one
CID 63755069

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione (CID 58958720) is 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione is CCC(C)(C)C(=O)C(=O)N1CCCC1C1=C(C)C(=O)NC1=O.
What is the InChIKey of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione?
The InChIKey is GHOZCHMAXKUQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-16(3,4)12(19)15(22)18-8-6-7-10(18)11-9(2)13(20)17-14(11)21/h10H,5-8H2,1-4H3,(H,17,20,21).
What are the key properties of 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione?
3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione has a molecular weight of 306.36 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidin-2-yl]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 58958720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).