1-butyl-4-phenylpyrrolidine-2,3-dione

C14H17NO2 — CID 57099004

IUPAC1-butyl-4-phenylpyrrolidine-2,3-dione
SMILESCCCCN1CC(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H17NO2/c1-2-3-9-15-10-12(13(16)14(15)17)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyCSQVQSMZYBTWDD-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.98
Rot. Bonds4

About 1-butyl-4-phenylpyrrolidine-2,3-dione

1-butyl-4-phenylpyrrolidine-2,3-dione (PubChem CID 57099004) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-butyl-4-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-butyl-4-phenylpyrrolidine-2,3-dione
PubChem CID57099004
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-butyl-4-phenylpyrrolidine-2,3-dione
SMILESCCCCN1CC(c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H17NO2/c1-2-3-9-15-10-12(13(16)14(15)17)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyCSQVQSMZYBTWDD-UHFFFAOYSA-N
XLogP1.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-5-phenylimidazolidin-4-one
CID 83238128
(5R,6S)-3-butyl-5,6-diphenyl-1,3-oxazinan-2-one
CID 101240736
1-butyl-4-phenylpiperidine-2,6-dione
CID 58822038
2-octyl-5-phenylpyrazolidine-3,4-dione
CID 70143474
(4S)-4-benzyl-1-butylimidazolidin-2-one
CID 102070726
1-butyl-3-phenylpiperidin-2-imine;dihydroxy(oxo)azanium
CID 6332693
(2S,3S)-1-butyl-2,3-diphenylaziridine
CID 102330733
2-[(3R,4R)-1-butyl-4-methyl-2-oxopyrrolidin-3-yl]-N-phenylacetamide
CID 46902884
(4R)-1-butyl-4-methyl-3-phenylmethoxyimidazolidin-2-one
CID 134374848
(4S)-3-butyl-4-phenyl-1,3-oxazolidin-2-one
CID 134941159
4-phenyl-1-propylpyrrolidin-2-one
CID 13362249
1-butyl-3-methyl-2,3-dihydroindole;ethane
CID 143458411

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-phenylpyrrolidine-2,3-dione?
The IUPAC name of 1-butyl-4-phenylpyrrolidine-2,3-dione (CID 57099004) is 1-butyl-4-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-butyl-4-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 1-butyl-4-phenylpyrrolidine-2,3-dione is CCCCN1CC(c2ccccc2)C(=O)C1=O.
What is the InChIKey of 1-butyl-4-phenylpyrrolidine-2,3-dione?
The InChIKey is CSQVQSMZYBTWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-2-3-9-15-10-12(13(16)14(15)17)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3.
What are the key properties of 1-butyl-4-phenylpyrrolidine-2,3-dione?
1-butyl-4-phenylpyrrolidine-2,3-dione has a molecular weight of 231.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 57099004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).