3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione

C9H13NO3 — CID 3083645

IUPAC3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
SMILESCC(=O)C1C(=O)NC(C(C)C)C1=O
InChIInChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)
InChIKeyGBTIOVXDLJPTEH-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.08
Rot. Bonds2

About 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione

3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione (PubChem CID 3083645) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
PubChem CID3083645
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione
SMILESCC(=O)C1C(=O)NC(C(C)C)C1=O
InChIInChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13)
InChIKeyGBTIOVXDLJPTEH-UHFFFAOYSA-N
XLogP-0.08
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.08
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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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
The IUPAC name of 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione (CID 3083645) is 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
The canonical SMILES for 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione is CC(=O)C1C(=O)NC(C(C)C)C1=O.
What is the InChIKey of 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
The InChIKey is GBTIOVXDLJPTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4(2)7-8(12)6(5(3)11)9(13)10-7/h4,6-7H,1-3H3,(H,10,13).
What are the key properties of 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione?
3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione has a molecular weight of 183.21 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5-propan-2-ylpyrrolidine-2,4-dione is sourced from PubChem (CID 3083645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).