3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione

C8H9NO5 — CID 141086126

IUPAC3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
SMILESCC(=O)C1C(=O)N(O)C(=O)C1C(C)=O
InChIInChI=1S/C8H9NO5/c1-3(10)5-6(4(2)11)8(13)9(14)7(5)12/h5-6,14H,1-2H3
InChIKeyJAPZVZYHKJCVHY-UHFFFAOYSA-N
MW199.16 g/mol
LogP-0.85
Rot. Bonds2

About 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione

3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione (PubChem CID 141086126) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
PubChem CID141086126
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione
SMILESCC(=O)C1C(=O)N(O)C(=O)C1C(C)=O
InChIInChI=1S/C8H9NO5/c1-3(10)5-6(4(2)11)8(13)9(14)7(5)12/h5-6,14H,1-2H3
InChIKeyJAPZVZYHKJCVHY-UHFFFAOYSA-N
XLogP-0.85
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S,5R)-3-acetyl-4,5-dimethyl-1-propan-2-ylpyrrolidin-2-one
CID 59097313
3-acetyl-1,4-diphenylazetidin-2-one
CID 12575792
tert-butyl (3S,4R)-4-acetyl-1-(2,2-dimethylpropyl)-5-oxopyrrolidine-3-carboxylate
CID 14891193
methyl (3S,5R,6S)-6-acetyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 134920335
(3R,4R)-3-acetyl-1-benzyl-4-prop-1-en-2-ylazetidin-2-one
CID 15358909
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
3-acetyl-1,6-dimethyl-4-(methylamino)piperidin-2-one
CID 3020214
methyl (2S,3S)-3-acetyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 14486426
6,6-dimethyl-3-(2-oxobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834929
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(1R,2R,6R,7R)-4-hydroxy-1-methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124911215
3-acetyl-1-[bis(trimethylsilyl)methyl]-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
CID 101372642

Frequently Asked Questions

What is the IUPAC name of 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione (CID 141086126) is 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione is CC(=O)C1C(=O)N(O)C(=O)C1C(C)=O.
What is the InChIKey of 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione?
The InChIKey is JAPZVZYHKJCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-3(10)5-6(4(2)11)8(13)9(14)7(5)12/h5-6,14H,1-2H3.
What are the key properties of 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione?
3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione has a molecular weight of 199.16 g/mol, XLogP of -0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diacetyl-1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 141086126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).