dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H18N2O9 — CID 168634345

IUPACdimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2N2CCOC2=O)OCO3)COC1
InChIInChI=1S/C18H18N2O9/c1-24-16(21)10-7-26-8-20(15(10)17(22)25-2)12-6-14-13(28-9-29-14)5-11(12)19-3-4-27-18(19)23/h5-6H,3-4,7-9H2,1-2H3
InChIKeyQVSVUDHJPRFTGP-UHFFFAOYSA-N
MW406.35 g/mol
LogP0.77
Rot. Bonds4

About dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634345) has the molecular formula C18H18N2O9 and a molecular weight of 406.35 g/mol. Its IUPAC name is dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634345
Molecular FormulaC18H18N2O9
Molecular Weight406.35 g/mol
Exact Mass406.10
IUPAC Namedimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2N2CCOC2=O)OCO3)COC1
InChIInChI=1S/C18H18N2O9/c1-24-16(21)10-7-26-8-20(15(10)17(22)25-2)12-6-14-13(28-9-29-14)5-11(12)19-3-4-27-18(19)23/h5-6H,3-4,7-9H2,1-2H3
InChIKeyQVSVUDHJPRFTGP-UHFFFAOYSA-N
XLogP0.77
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634345) is dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc3c(cc2N2CCOC2=O)OCO3)COC1.
What is the InChIKey of dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is QVSVUDHJPRFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O9/c1-24-16(21)10-7-26-8-20(15(10)17(22)25-2)12-6-14-13(28-9-29-14)5-11(12)19-3-4-27-18(19)23/h5-6H,3-4,7-9H2,1-2H3.
What are the key properties of dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 406.35 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[6-(2-oxo-1,3-oxazolidin-3-yl)-1,3-benzodioxol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).