4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H25N3O4 — CID 162486083

IUPAC4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)C1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)12-9-10-23(11-12)14-6-4-5-13-17(14)20(28)24(19(13)27)15-7-8-16(25)22-18(15)26/h4-6,12,15H,7-11H2,1-3H3,(H,22,25,26)
InChIKeyDKRBUZCAQIPPFC-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.96
Rot. Bonds2

About 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 162486083) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID162486083
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)C1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)12-9-10-23(11-12)14-6-4-5-13-17(14)20(28)24(19(13)27)15-7-8-16(25)22-18(15)26/h4-6,12,15H,7-11H2,1-3H3,(H,22,25,26)
InChIKeyDKRBUZCAQIPPFC-UHFFFAOYSA-N
XLogP1.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-tert-butylmorpholin-4-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162504422
4-(4-tert-butylpiperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(4-tert-butylpiperidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 163944023
2-(2,6-dioxopiperidin-3-yl)-4-(3-oxoazetidin-1-yl)isoindole-1,3-dione
CID 166143101
4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175829262
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]acetaldehyde
CID 146599012
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 167431824
tert-butyl N-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]ethyl]carbamate
CID 170733148
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
4-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428474
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 162486083) is 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(C)(C)C1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is DKRBUZCAQIPPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)12-9-10-23(11-12)14-6-4-5-13-17(14)20(28)24(19(13)27)15-7-8-16(25)22-18(15)26/h4-6,12,15H,7-11H2,1-3H3,(H,22,25,26).
What are the key properties of 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 383.45 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 162486083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).