1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione

C11H17NO3 — CID 20658470

IUPAC1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCCC1C(=O)CC
InChIInChI=1S/C11H17NO3/c1-3-9(13)8-6-5-7-12(8)11(15)10(14)4-2/h8H,3-7H2,1-2H3
InChIKeyNOKVFLVWTSZKBT-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.94
Rot. Bonds4

About 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione

1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione (PubChem CID 20658470) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione.

Molecular Properties

Compound Name1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione
PubChem CID20658470
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCCC1C(=O)CC
InChIInChI=1S/C11H17NO3/c1-3-9(13)8-6-5-7-12(8)11(15)10(14)4-2/h8H,3-7H2,1-2H3
InChIKeyNOKVFLVWTSZKBT-UHFFFAOYSA-N
XLogP0.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-1-one
CID 121371179
1-(1-acetylpiperidin-2-yl)propan-1-one
CID 45119530
methane;1-(1-methylpyrrolidin-2-yl)propan-1-one
CID 159643972
1-(1-aminopiperidin-2-yl)propan-1-one
CID 57118405
1-[1-(1H-pyrrole-3-carbonyl)piperidin-2-yl]propan-1-one
CID 91649026
1-[(2S)-2-acetylpyrrolidin-1-yl]propane-1,2-dione
CID 59063523
(2R)-1-propanoylpyrrolidine-2-carboxamide
CID 92979578
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
1-(2-methyl-4-oxooct-2-enoyl)pyrrolidine-2-carboxylic acid
CID 67662162
1-(1-prop-2-enoylazetidin-2-yl)propan-1-one
CID 171103693
2-(3-oxobutanoyl)pyrrolidine-1-carboxylic acid
CID 68812261
1-[(2S)-1-methylpyrrolidin-2-yl]butan-1-one
CID 89049382

Frequently Asked Questions

What is the IUPAC name of 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione?
The IUPAC name of 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione (CID 20658470) is 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione.
What is the SMILES notation for 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione?
The canonical SMILES for 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione is CCC(=O)C(=O)N1CCCC1C(=O)CC.
What is the InChIKey of 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione?
The InChIKey is NOKVFLVWTSZKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-9(13)8-6-5-7-12(8)11(15)10(14)4-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione?
1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione has a molecular weight of 211.26 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propanoylpyrrolidin-1-yl)butane-1,2-dione is sourced from PubChem (CID 20658470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).