2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid

C17H18N2O8 — CID 174752267

IUPAC2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid
SMILESO=C1c2ccccc2C(=O)N1C(O)(C(=O)O)C(O)(C(=O)O)N1CCCCC1
InChIInChI=1S/C17H18N2O8/c20-12-10-6-2-3-7-11(10)13(21)19(12)17(27,15(24)25)16(26,14(22)23)18-8-4-1-5-9-18/h2-3,6-7,26-27H,1,4-5,8-9H2,(H,22,23)(H,24,25)
InChIKeyXDSCVBAEDSUMSK-UHFFFAOYSA-N
MW378.34 g/mol
LogP-0.69
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid

2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid (PubChem CID 174752267) has the molecular formula C17H18N2O8 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid
PubChem CID174752267
Molecular FormulaC17H18N2O8
Molecular Weight378.34 g/mol
Exact Mass378.11
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid
SMILESO=C1c2ccccc2C(=O)N1C(O)(C(=O)O)C(O)(C(=O)O)N1CCCCC1
InChIInChI=1S/C17H18N2O8/c20-12-10-6-2-3-7-11(10)13(21)19(12)17(27,15(24)25)16(26,14(22)23)18-8-4-1-5-9-18/h2-3,6-7,26-27H,1,4-5,8-9H2,(H,22,23)(H,24,25)
InChIKeyXDSCVBAEDSUMSK-UHFFFAOYSA-N
XLogP-0.69
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
3-(1,3-dioxoisoindol-2-yl)-2,2,3-trimethylbutanoic acid
CID 65266462
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
2-phenyl-2-piperidin-1-ylpropanoic acid
CID 43803809
2-(3-hydroxy-2,3-dimethylbutan-2-yl)isoindole-1,3-dione
CID 59102632
2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 57007568
2,2,2-trifluoro-1-phenyl-1-piperidin-1-ylethanol
CID 70536093
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
5-oxo-2,3-dihydropyrrolo[2,1-a]isoindole-1-carboxylic acid
CID 59727199
2-[4-(piperidine-1-carbonyl)cyclohexyl]isoindole-1,3-dione
CID 1122069
[3-(1,3-dioxoisoindol-2-yl)-2,3-dimethylbutan-2-yl] piperidine-1-sulfinate
CID 59102616
2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid
CID 57361151

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid (CID 174752267) is 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid is O=C1c2ccccc2C(=O)N1C(O)(C(=O)O)C(O)(C(=O)O)N1CCCCC1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid?
The InChIKey is XDSCVBAEDSUMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8/c20-12-10-6-2-3-7-11(10)13(21)19(12)17(27,15(24)25)16(26,14(22)23)18-8-4-1-5-9-18/h2-3,6-7,26-27H,1,4-5,8-9H2,(H,22,23)(H,24,25).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid?
2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid has a molecular weight of 378.34 g/mol, XLogP of -0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-2,3-dihydroxy-3-piperidin-1-ylbutanedioic acid is sourced from PubChem (CID 174752267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).