4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C18H21N3O7 — CID 69458289

IUPAC4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESNCCCC(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CO
InChIInChI=1S/C14H12N2O5.C4H9NO2/c17-7-15-11(18)6-5-10(14(15)21)16-12(19)8-3-1-2-4-9(8)13(16)20;5-3-1-2-4(6)7/h1-4,10,17H,5-7H2;1-3,5H2,(H,6,7)
InChIKeyGYTVDKQDUOGDRL-UHFFFAOYSA-N
MW391.38 g/mol
LogP-0.44
Rot. Bonds5

About 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 69458289) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID69458289
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILESNCCCC(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CO
InChIInChI=1S/C14H12N2O5.C4H9NO2/c17-7-15-11(18)6-5-10(14(15)21)16-12(19)8-3-1-2-4-9(8)13(16)20;5-3-1-2-4(6)7/h1-4,10,17H,5-7H2;1-3,5H2,(H,6,7)
InChIKeyGYTVDKQDUOGDRL-UHFFFAOYSA-N
XLogP-0.44
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
2-[1-(methoxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 11289629
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)propanoate
CID 141276654
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl (2S)-3-methyl-2-pyrrolidin-1-ylbutanoate;hydrochloride
CID 68707491
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl oxane-3-carboxylate
CID 176626236
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(ethylamino)propanoate
CID 70179441
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl 2-(diethylamino)propanoate
CID 141276601
4,5-diethyl-2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 69456037
3-[[[2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]amino]methyl]-4-phenylbenzoic acid
CID 176691657
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyrimidine-4-carboxylate
CID 141276656
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-[[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl]butanoic acid
CID 141276635

Frequently Asked Questions

What is the IUPAC name of 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 69458289) is 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is NCCCC(=O)O.O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1CO.
What is the InChIKey of 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is GYTVDKQDUOGDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5.C4H9NO2/c17-7-15-11(18)6-5-10(14(15)21)16-12(19)8-3-1-2-4-9(8)13(16)20;5-3-1-2-4(6)7/h1-4,10,17H,5-7H2;1-3,5H2,(H,6,7).
What are the key properties of 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 391.38 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobutanoic acid;2-[1-(hydroxymethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 69458289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).