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

C19H17NO7 — CID 1090616

IUPACdimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C19H17NO7/c1-24-18(22)11-7-8-12(19(23)25-2)13(9-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyOJKLVKACUJUKNJ-INIZCTEOSA-N
MW371.35 g/mol
LogP2.04
Rot. Bonds4

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

dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate (PubChem CID 1090616) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
PubChem CID1090616
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Namedimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2COc3ccccc3O2)c1
InChIInChI=1S/C19H17NO7/c1-24-18(22)11-7-8-12(19(23)25-2)13(9-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m0/s1
InChIKeyOJKLVKACUJUKNJ-INIZCTEOSA-N
XLogP2.04
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
CID 2789120
methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate
CID 17413130
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(2-methoxy-4-methoxycarbonylphenyl) (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 8840323
N-[5-(4-methoxypiperidine-1-carbonyl)-2-methylphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 171913875
(3R)-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724290
(3R)-N-(2-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 724295
dimethyl 2-[[(1R,2S)-2-phenylcyclopropanecarbonyl]amino]benzene-1,4-dicarboxylate
CID 1010270
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate (CID 1090616) is dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@@H]2COc3ccccc3O2)c1.
What is the InChIKey of dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is OJKLVKACUJUKNJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17NO7/c1-24-18(22)11-7-8-12(19(23)25-2)13(9-11)20-17(21)16-10-26-14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,21)/t16-/m0/s1.
What are the key properties of dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 371.35 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 1090616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).