(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione

C12H15NO4 — CID 163019267

IUPAC(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione
SMILESCC(=O)C1=CC(=O)NC(=O)[C@@H]1C(=O)CC(C)C
InChIInChI=1S/C12H15NO4/c1-6(2)4-9(15)11-8(7(3)14)5-10(16)13-12(11)17/h5-6,11H,4H2,1-3H3,(H,13,16,17)/t11-/m0/s1
InChIKeyRUHLKMKXLBTQDY-NSHDSACASA-N
MW237.25 g/mol
LogP0.39
Rot. Bonds4

About (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione

(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione (PubChem CID 163019267) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione
PubChem CID163019267
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione
SMILESCC(=O)C1=CC(=O)NC(=O)[C@@H]1C(=O)CC(C)C
InChIInChI=1S/C12H15NO4/c1-6(2)4-9(15)11-8(7(3)14)5-10(16)13-12(11)17/h5-6,11H,4H2,1-3H3,(H,13,16,17)/t11-/m0/s1
InChIKeyRUHLKMKXLBTQDY-NSHDSACASA-N
XLogP0.39
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione?
The IUPAC name of (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione (CID 163019267) is (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione.
What is the SMILES notation for (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione?
The canonical SMILES for (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione is CC(=O)C1=CC(=O)NC(=O)[C@@H]1C(=O)CC(C)C.
What is the InChIKey of (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione?
The InChIKey is RUHLKMKXLBTQDY-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4/c1-6(2)4-9(15)11-8(7(3)14)5-10(16)13-12(11)17/h5-6,11H,4H2,1-3H3,(H,13,16,17)/t11-/m0/s1.
What are the key properties of (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione?
(3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione has a molecular weight of 237.25 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-3-(3-methylbutanoyl)-3H-pyridine-2,6-dione is sourced from PubChem (CID 163019267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).