2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

C18H22N2O5 — CID 72591163

IUPAC2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CC(O)C(O)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-10(2)7-13(18(25)19-8-14(21)15(22)9-19)20-16(23)11-5-3-4-6-12(11)17(20)24/h3-6,10,13-15,21-22H,7-9H2,1-2H3
InChIKeyIIAYSFBJSAFDFU-UHFFFAOYSA-N
MW346.38 g/mol
LogP0.26
Rot. Bonds4

About 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 72591163) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID72591163
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC(C)CC(C(=O)N1CC(O)C(O)C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H22N2O5/c1-10(2)7-13(18(25)19-8-14(21)15(22)9-19)20-16(23)11-5-3-4-6-12(11)17(20)24/h3-6,10,13-15,21-22H,7-9H2,1-2H3
InChIKeyIIAYSFBJSAFDFU-UHFFFAOYSA-N
XLogP0.26
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]isoindole-1,3-dione
CID 740431
2-[(2S)-1-(4-benzylpiperidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 118729481
2-[4-methyl-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-1-oxopentan-2-yl]isoindole-1,3-dione
CID 110658203
2-[4-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)-1-oxopentan-2-yl]isoindole-1,3-dione
CID 110838972
N-cyclopentyl-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 4547476
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408526
2-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-4-methylpentanamide
CID 112762971
2-[1-(benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 4827047
2-(1,3-dioxoisoindol-2-yl)-4-methyl-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]pentanamide
CID 110347576
2-[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 2394867
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 42901838

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (CID 72591163) is 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is CC(C)CC(C(=O)N1CC(O)C(O)C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is IIAYSFBJSAFDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-10(2)7-13(18(25)19-8-14(21)15(22)9-19)20-16(23)11-5-3-4-6-12(11)17(20)24/h3-6,10,13-15,21-22H,7-9H2,1-2H3.
What are the key properties of 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 346.38 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydroxypyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 72591163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).