4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one

C20H30N2O6 — CID 163192770

IUPAC4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCCC(C)C1NC(=O)C(C(C)=O)=C1O.CCC(C)C1NC(=O)C(C(C)=O)=C1O
InChIInChI=1S/2C10H15NO3/c2*1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h2*5,8,13H,4H2,1-3H3,(H,11,14)
InChIKeyOEDJIVITDBUFBR-UHFFFAOYSA-N
MW394.47 g/mol
LogP1.86
Rot. Bonds6

About 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one

4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one (PubChem CID 163192770) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
PubChem CID163192770
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Name4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one
SMILESCCC(C)C1NC(=O)C(C(C)=O)=C1O.CCC(C)C1NC(=O)C(C(C)=O)=C1O
InChIInChI=1S/2C10H15NO3/c2*1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h2*5,8,13H,4H2,1-3H3,(H,11,14)
InChIKeyOEDJIVITDBUFBR-UHFFFAOYSA-N
XLogP1.86
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one;2,3,5-tris(aziridin-1-yl)cyclohexa-2,5-diene-1,4-dione
CID 174511247
(2S)-2-[(2S)-butan-2-yl]-4-[N-(3,4-dichloroanilino)-C-methylcarbonimidoyl]-3-hydroxy-1,2-dihydropyrrol-5-one
CID 163420569
4-acetyl-3-hydroxy-2-(sulfanylmethyl)-1,2-dihydropyrrol-5-one
CID 54709936
2-[(2-butan-2-yl-3-hydroxy-5-oxo-1,2-dihydropyrrol-4-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 54716748
(3S,6S)-3,6-bis[(2R)-butan-2-yl]piperazine-2,5-dione
CID 7076241
tris((2R)-4-(3,5-dihydroxyhexanoyl)-3-hydroxy-2-propan-2-yl-1,2-dihydropyrrol-5-one);hydride
CID 156581826
2-[(3S)-3-[(2S)-butan-2-yl]-1-oxo-2,3-dihydroisoquinolin-4-ylidene]propanoic acid
CID 67103223
3,9-di(butan-2-yl)-6,12-bis(hydroxymethyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 139291189
3-butan-2-yl-6-methylpiperazine-2,5-dione
CID 45359405
2-[(2R,5R)-5-[(2R)-butan-2-yl]-3,6-dioxopiperazin-2-yl]acetamide
CID 163061596
methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate
CID 73049977
(3E,5S)-5-[(2R)-butan-2-yl]-3-(1-hydroxyethylidene)pyrrolidine-2,4-dione;N,N'-dibenzylethane-1,2-diamine
CID 135476764

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
The IUPAC name of 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one (CID 163192770) is 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
The canonical SMILES for 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one is CCC(C)C1NC(=O)C(C(C)=O)=C1O.CCC(C)C1NC(=O)C(C(C)=O)=C1O.
What is the InChIKey of 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
The InChIKey is OEDJIVITDBUFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15NO3/c2*1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h2*5,8,13H,4H2,1-3H3,(H,11,14).
What are the key properties of 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one?
4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one has a molecular weight of 394.47 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-butan-2-yl-3-hydroxy-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 163192770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).