1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one

C15H24N2O2 — CID 654050

IUPAC1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)C=C(NCCCN2CCCC2=O)C1
InChIInChI=1S/C15H24N2O2/c1-15(2)10-12(9-13(18)11-15)16-6-4-8-17-7-3-5-14(17)19/h9,16H,3-8,10-11H2,1-2H3
InChIKeyPSMIYZROMRYUAH-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.86
Rot. Bonds5

About 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one

1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one (PubChem CID 654050) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one
PubChem CID654050
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)C=C(NCCCN2CCCC2=O)C1
InChIInChI=1S/C15H24N2O2/c1-15(2)10-12(9-13(18)11-15)16-6-4-8-17-7-3-5-14(17)19/h9,16H,3-8,10-11H2,1-2H3
InChIKeyPSMIYZROMRYUAH-UHFFFAOYSA-N
XLogP1.86
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7-cyclohexyl-2-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97128860
7-(2,2-dimethylpropyl)-2-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 56888151
2-(2-Methyl-3-oxo-1-cyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 122442391
2-(3-Oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 122442435
2-(2-Methyl-3-oxocyclopenten-1-yl)-2,9-diazaspiro[4.6]undecan-1-one
CID 122442463
2-(2-Methyl-3-oxocyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-3-one
CID 122452747
2-(3-Oxo-1-cyclopenten-1-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 122452766
2-(3-Oxo-1-cyclopenten-1-yl)-2,9-diazaspiro[5.5]undecan-1-one
CID 122452774
7-Cyclohexyl-2-[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72881651
1-[(5,5-Dimethyl-3-oxocyclohexen-1-yl)amino]pyrrolidin-2-one
CID 86049040
(5R)-7-cyclohexyl-2-(6-methyl-4-oxo-1H-pyridine-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
CID 97128859
N-[[1-(3-oxocyclopenten-1-yl)piperidin-4-yl]methyl]acetamide
CID 102736449

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one (CID 654050) is 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one is CC1(C)CC(=O)C=C(NCCCN2CCCC2=O)C1.
What is the InChIKey of 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one?
The InChIKey is PSMIYZROMRYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-15(2)10-12(9-13(18)11-15)16-6-4-8-17-7-3-5-14(17)19/h9,16H,3-8,10-11H2,1-2H3.
What are the key properties of 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one?
1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one has a molecular weight of 264.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 654050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).