5,5-diacetylpyrrolidin-2-one

C8H11NO3 — CID 67509660

IUPAC5,5-diacetylpyrrolidin-2-one
SMILESCC(=O)C1(C(C)=O)CCC(=O)N1
InChIInChI=1S/C8H11NO3/c1-5(10)8(6(2)11)4-3-7(12)9-8/h3-4H2,1-2H3,(H,9,12)
InChIKeyYTVRJXKHTJCJIW-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.19
Rot. Bonds2

About 5,5-diacetylpyrrolidin-2-one

5,5-diacetylpyrrolidin-2-one (PubChem CID 67509660) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 5,5-diacetylpyrrolidin-2-one.

Molecular Properties

Compound Name5,5-diacetylpyrrolidin-2-one
PubChem CID67509660
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name5,5-diacetylpyrrolidin-2-one
SMILESCC(=O)C1(C(C)=O)CCC(=O)N1
InChIInChI=1S/C8H11NO3/c1-5(10)8(6(2)11)4-3-7(12)9-8/h3-4H2,1-2H3,(H,9,12)
InChIKeyYTVRJXKHTJCJIW-UHFFFAOYSA-N
XLogP-0.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.19
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

7-oxoazepane-2,2-dicarboxamide
CID 135799851
acetic acid;5,5-dimethylazocane-2,8-dione
CID 175986885
(5S)-5-amino-5-methylpyrrolidin-2-one;hydrochloride
CID 141187075
2-methoxycarbonyl-4-oxoazetidine-2-carboxylic acid
CID 154132835
ethyl 2-ethyl-5-oxopyrrolidine-2-carboxylate
CID 58405373
methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate
CID 130625003
methyl 2-ethynyl-5-oxopyrrolidine-2-carboxylate
CID 56980346
5-(aminomethyl)-5-methylpyrrolidin-2-one
CID 55290596
5-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 15672703
2-methylprop-1-ene;pyrrolidine-2,5-dione
CID 22145183
(5R)-5-(aminomethyl)-5-methylpyrrolidin-2-one;hydrochloride
CID 170901449
ethyl (2S)-5-oxo-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 56840521

Frequently Asked Questions

What is the IUPAC name of 5,5-diacetylpyrrolidin-2-one?
The IUPAC name of 5,5-diacetylpyrrolidin-2-one (CID 67509660) is 5,5-diacetylpyrrolidin-2-one.
What is the SMILES notation for 5,5-diacetylpyrrolidin-2-one?
The canonical SMILES for 5,5-diacetylpyrrolidin-2-one is CC(=O)C1(C(C)=O)CCC(=O)N1.
What is the InChIKey of 5,5-diacetylpyrrolidin-2-one?
The InChIKey is YTVRJXKHTJCJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(10)8(6(2)11)4-3-7(12)9-8/h3-4H2,1-2H3,(H,9,12).
What are the key properties of 5,5-diacetylpyrrolidin-2-one?
5,5-diacetylpyrrolidin-2-one has a molecular weight of 169.18 g/mol, XLogP of -0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diacetylpyrrolidin-2-one is sourced from PubChem (CID 67509660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).