methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate

C18H19N3O5 — CID 175956723

IUPACmethyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C18H19N3O5/c1-26-18(25)11-7-20(8-11)12-2-3-13-10(6-12)9-21(17(13)24)14-4-5-15(22)19-16(14)23/h2-3,6,11,14H,4-5,7-9H2,1H3,(H,19,22,23)
InChIKeyDYPPDWCSXXNHED-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.06
Rot. Bonds3

About methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate

methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate (PubChem CID 175956723) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate
PubChem CID175956723
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Namemethyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C18H19N3O5/c1-26-18(25)11-7-20(8-11)12-2-3-13-10(6-12)9-21(17(13)24)14-4-5-15(22)19-16(14)23/h2-3,6,11,14H,4-5,7-9H2,1H3,(H,19,22,23)
InChIKeyDYPPDWCSXXNHED-UHFFFAOYSA-N
XLogP0.06
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
tert-butyl (2S,6R)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 134579791
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579206
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 158727353
3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
CID 178005351
3-(6-hydroxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 71517902
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]isoindole-1,3-dione
CID 170628916

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate (CID 175956723) is methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate?
The InChIKey is DYPPDWCSXXNHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-26-18(25)11-7-20(8-11)12-2-3-13-10(6-12)9-21(17(13)24)14-4-5-15(22)19-16(14)23/h2-3,6,11,14H,4-5,7-9H2,1H3,(H,19,22,23).
What are the key properties of methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate?
methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]azetidine-3-carboxylate is sourced from PubChem (CID 175956723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).