dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

C21H19NO9 — CID 2614581

IUPACdimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc(C(=O)OC)c1
InChIInChI=1S/C21H19NO9/c1-27-19(24)12-7-13(20(25)28-2)9-14(8-12)22-18(23)11-30-21(26)17-10-29-15-5-3-4-6-16(15)31-17/h3-9,17H,10-11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyZGPNSYYSKCJJRU-QGZVFWFLSA-N
MW429.38 g/mol
LogP1.58
Rot. Bonds6

About dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 2614581) has the molecular formula C21H19NO9 and a molecular weight of 429.38 g/mol. Its IUPAC name is dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
PubChem CID2614581
Molecular FormulaC21H19NO9
Molecular Weight429.38 g/mol
Exact Mass429.11
IUPAC Namedimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc(C(=O)OC)c1
InChIInChI=1S/C21H19NO9/c1-27-19(24)12-7-13(20(25)28-2)9-14(8-12)22-18(23)11-30-21(26)17-10-29-15-5-3-4-6-16(15)31-17/h3-9,17H,10-11H2,1-2H3,(H,22,23)/t17-/m1/s1
InChIKeyZGPNSYYSKCJJRU-QGZVFWFLSA-N
XLogP1.58
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4854546
[2-oxo-2-(3-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823090
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4203490
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918894
[2-(4-fluoroanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 71823102
[2-oxo-2-(4-phenylanilino)ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406879
[2-(3-methylsulfanylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862173
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861623
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate (CID 2614581) is dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)COC(=O)[C@H]2COc3ccccc3O2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is ZGPNSYYSKCJJRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19NO9/c1-27-19(24)12-7-13(20(25)28-2)9-14(8-12)22-18(23)11-30-21(26)17-10-29-15-5-3-4-6-16(15)31-17/h3-9,17H,10-11H2,1-2H3,(H,22,23)/t17-/m1/s1.
What are the key properties of dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 429.38 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2614581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).