(3S)-3-acetylpyrrolidine-2,4-dione

C6H7NO3 — CID 906297

IUPAC(3S)-3-acetylpyrrolidine-2,4-dione
SMILESCC(=O)[C@H]1C(=O)CNC1=O
InChIInChI=1S/C6H7NO3/c1-3(8)5-4(9)2-7-6(5)10/h5H,2H2,1H3,(H,7,10)/t5-/m0/s1
InChIKeyKBEZSONORPLPSB-YFKPBYRVSA-N
MW141.13 g/mol
LogP-1.11
Rot. Bonds1

About (3S)-3-acetylpyrrolidine-2,4-dione

(3S)-3-acetylpyrrolidine-2,4-dione (PubChem CID 906297) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is (3S)-3-acetylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3S)-3-acetylpyrrolidine-2,4-dione
PubChem CID906297
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name(3S)-3-acetylpyrrolidine-2,4-dione
SMILESCC(=O)[C@H]1C(=O)CNC1=O
InChIInChI=1S/C6H7NO3/c1-3(8)5-4(9)2-7-6(5)10/h5H,2H2,1H3,(H,7,10)/t5-/m0/s1
InChIKeyKBEZSONORPLPSB-YFKPBYRVSA-N
XLogP-1.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-1.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetylcycloheptane-1,3-dione
CID 15535129
5-acetyl-1,3-diazinane-2,4,6-trione
CID 598441
phenyl 2-(2,4-dioxopyrrolidin-3-yl)-2-oxoacetate
CID 166696434
3-acetyl-5-methylpyrrolidine-2,4-dione
CID 3843252
2-acetyl-4-methylidenecyclopentane-1,3-dione
CID 45085917
aziridin-2-one
CID 158991665
3-acetyloxane-2,4,6-trione
CID 19379709
2-acetyl-4,4-dimethylcyclohexane-1,3-dione
CID 22648327
3-acetyl-2,4-dioxocyclopentane-1-carboxylic acid
CID 88781055
methyl (4R)-3-oxo-2,4-dihydro-1H-isoquinoline-4-carboxylate
CID 124708708
N-(2,4-dioxopyrrolidin-3-yl)hexanamide
CID 163940017
(3R)-3-(2-hydroxyethyliminomethyl)pyrrolidine-2,4-dione
CID 6999435

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetylpyrrolidine-2,4-dione?
The IUPAC name of (3S)-3-acetylpyrrolidine-2,4-dione (CID 906297) is (3S)-3-acetylpyrrolidine-2,4-dione.
What is the SMILES notation for (3S)-3-acetylpyrrolidine-2,4-dione?
The canonical SMILES for (3S)-3-acetylpyrrolidine-2,4-dione is CC(=O)[C@H]1C(=O)CNC1=O.
What is the InChIKey of (3S)-3-acetylpyrrolidine-2,4-dione?
The InChIKey is KBEZSONORPLPSB-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H7NO3/c1-3(8)5-4(9)2-7-6(5)10/h5H,2H2,1H3,(H,7,10)/t5-/m0/s1.
What are the key properties of (3S)-3-acetylpyrrolidine-2,4-dione?
(3S)-3-acetylpyrrolidine-2,4-dione has a molecular weight of 141.13 g/mol, XLogP of -1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetylpyrrolidine-2,4-dione is sourced from PubChem (CID 906297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).