methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate

C16H16N2O6 — CID 171588190

IUPACmethyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1CO)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C16H16N2O6/c1-24-16(23)11-4-8-6-18(12-2-3-13(20)17-14(12)21)15(22)10(8)5-9(11)7-19/h4-5,12,19H,2-3,6-7H2,1H3,(H,17,20,21)
InChIKeyVNDRHLRUNLWEDE-UHFFFAOYSA-N
MW332.31 g/mol
LogP-0.27
Rot. Bonds3

About methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate

methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate (PubChem CID 171588190) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
PubChem CID171588190
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namemethyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate
SMILESCOC(=O)c1cc2c(cc1CO)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C16H16N2O6/c1-24-16(23)11-4-8-6-18(12-2-3-13(20)17-14(12)21)15(22)10(8)5-9(11)7-19/h4-5,12,19H,2-3,6-7H2,1H3,(H,17,20,21)
InChIKeyVNDRHLRUNLWEDE-UHFFFAOYSA-N
XLogP-0.27
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate with MolForge

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Related Compounds

methyl 2-(2,6-dioxopiperidin-3-yl)-6-formyl-3-oxo-1H-isoindole-5-carboxylate
CID 164919984
methyl 6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-4-methylpyridine-3-carboxylate
CID 167906136
methyl 7-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carboxylate
CID 166074332
tert-butyl 2-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]acetate
CID 178169099
methyl 2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1,2-oxazol-5-yl]acetate
CID 177241489
(3-methoxycyclobutyl) N-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 175885219
methyl 2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]triazol-4-yl]benzoate
CID 167749714
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
3-(6-ethyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;2-methylpropane
CID 170639310
3-[6-(2-methylpropanoyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177251287
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate
CID 175956723

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate?
The IUPAC name of methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate (CID 171588190) is methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate?
The canonical SMILES for methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate is COC(=O)c1cc2c(cc1CO)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate?
The InChIKey is VNDRHLRUNLWEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-24-16(23)11-4-8-6-18(12-2-3-13(20)17-14(12)21)15(22)10(8)5-9(11)7-19/h4-5,12,19H,2-3,6-7H2,1H3,(H,17,20,21).
What are the key properties of methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate?
methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate has a molecular weight of 332.31 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dioxopiperidin-3-yl)-6-(hydroxymethyl)-1-oxo-3H-isoindole-5-carboxylate is sourced from PubChem (CID 171588190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).