3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione

C19H32N2O3 — CID 134403475

IUPAC3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
SMILESCC1CCN(C(=O)CCCCCN2C(=O)CC(C(C)(C)C)C2=O)C1
InChIInChI=1S/C19H32N2O3/c1-14-9-11-20(13-14)16(22)8-6-5-7-10-21-17(23)12-15(18(21)24)19(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyMJGDWAGZRCLKGB-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.84
Rot. Bonds6

About 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione

3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione (PubChem CID 134403475) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
PubChem CID134403475
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
SMILESCC1CCN(C(=O)CCCCCN2C(=O)CC(C(C)(C)C)C2=O)C1
InChIInChI=1S/C19H32N2O3/c1-14-9-11-20(13-14)16(22)8-6-5-7-10-21-17(23)12-15(18(21)24)19(2,3)4/h14-15H,5-13H2,1-4H3
InChIKeyMJGDWAGZRCLKGB-UHFFFAOYSA-N
XLogP2.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[6-[(3R)-3-tert-butylpyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2,5-dione
CID 134402052
3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
CID 134402061
1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 134403407
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
1-[4-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)butyl]-3-propan-2-ylpyrrolidine-2,5-dione;ethane
CID 164585932
1-[6-(4-hydroxypiperazin-1-yl)-6-oxohexyl]-3-methylpyrrolidine-2,5-dione
CID 165403609
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylhexanamide
CID 176877362
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2-[2-[6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 162456959
6-(2,5-dioxopyrrolidin-1-yl)-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]hexanamide;ethane;molecular hydrogen
CID 145076492
6-(2,5-dioxopyrrol-1-yl)-N-[6-[(3S)-3-methylpyrrolidin-1-yl]-6-oxohexyl]hexanamide
CID 121327411
1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 68735226
N-[4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexyl]-N-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]nitrous amide
CID 145076586

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione (CID 134403475) is 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione is CC1CCN(C(=O)CCCCCN2C(=O)CC(C(C)(C)C)C2=O)C1.
What is the InChIKey of 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione?
The InChIKey is MJGDWAGZRCLKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-14-9-11-20(13-14)16(22)8-6-5-7-10-21-17(23)12-15(18(21)24)19(2,3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione?
3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione has a molecular weight of 336.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 134403475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).