dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C21H22N2O8 — CID 168633804

IUPACdimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)COC1
InChIInChI=1S/C21H22N2O8/c1-28-20(26)16-10-30-11-23(17(16)21(27)29-2)12-5-6-14-15(8-12)19(25)22(18(14)24)9-13-4-3-7-31-13/h5-6,8,13H,3-4,7,9-11H2,1-2H3
InChIKeyPZFUWFLJIFDQLY-UHFFFAOYSA-N
MW430.41 g/mol
LogP0.86
Rot. Bonds5

About dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633804) has the molecular formula C21H22N2O8 and a molecular weight of 430.41 g/mol. Its IUPAC name is dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633804
Molecular FormulaC21H22N2O8
Molecular Weight430.41 g/mol
Exact Mass430.14
IUPAC Namedimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)COC1
InChIInChI=1S/C21H22N2O8/c1-28-20(26)16-10-30-11-23(17(16)21(27)29-2)12-5-6-14-15(8-12)19(25)22(18(14)24)9-13-4-3-7-31-13/h5-6,8,13H,3-4,7,9-11H2,1-2H3
InChIKeyPZFUWFLJIFDQLY-UHFFFAOYSA-N
XLogP0.86
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

dimethyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633228
dimethyl 3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632577
dimethyl 3-(2-cyclopropyl-1-oxo-3H-isoindol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634218
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634682
dimethyl 3-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635132
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633701
dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634424
1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
dimethyl 3-[3-fluoro-4-(oxan-4-ylmethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634073

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633804) is dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)COC1.
What is the InChIKey of dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PZFUWFLJIFDQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O8/c1-28-20(26)16-10-30-11-23(17(16)21(27)29-2)12-5-6-14-15(8-12)19(25)22(18(14)24)9-13-4-3-7-31-13/h5-6,8,13H,3-4,7,9-11H2,1-2H3.
What are the key properties of dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 430.41 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).