dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate

C16H19NO7 — CID 168568423

IUPACdimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
SMILESCOCC1COc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2O1
InChIInChI=1S/C16H19NO7/c1-20-8-11-9-23-13-5-4-10(6-14(13)24-11)17-12(16(19)22-3)7-15(18)21-2/h4-7,11,17H,8-9H2,1-3H3/b12-7+
InChIKeyVIIJPUPQWXLYTP-KPKJPENVSA-N
MW337.33 g/mol
LogP1.11
Rot. Bonds6

About dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate

dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate (PubChem CID 168568423) has the molecular formula C16H19NO7 and a molecular weight of 337.33 g/mol. Its IUPAC name is dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
PubChem CID168568423
Molecular FormulaC16H19NO7
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Namedimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
SMILESCOCC1COc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2O1
InChIInChI=1S/C16H19NO7/c1-20-8-11-9-23-13-5-4-10(6-14(13)24-11)17-12(16(19)22-3)7-15(18)21-2/h4-7,11,17H,8-9H2,1-3H3/b12-7+
InChIKeyVIIJPUPQWXLYTP-KPKJPENVSA-N
XLogP1.11
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate with MolForge

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Related Compounds

dimethyl (E)-2-[2-(1,3-benzodioxol-5-ylcarbamoyl)anilino]but-2-enedioate
CID 168569415
dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate
CID 168569165
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate
CID 168570589
dimethyl (E)-2-[4-[2-(dimethylamino)ethyl]anilino]but-2-enedioate
CID 168568822
dimethyl (E)-2-[4-[3-(cyclopropylamino)-3-oxopropyl]anilino]but-2-enedioate
CID 168566316
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
methyl 6-amino-2-(methoxymethyl)-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 167227548
N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide
CID 57212511
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-[3-(methoxymethoxy)anilino]but-2-enedioate
CID 168569235

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate (CID 168568423) is dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate is COCC1COc2ccc(N/C(=C/C(=O)OC)C(=O)OC)cc2O1.
What is the InChIKey of dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate?
The InChIKey is VIIJPUPQWXLYTP-KPKJPENVSA-N. The full InChI is InChI=1S/C16H19NO7/c1-20-8-11-9-23-13-5-4-10(6-14(13)24-11)17-12(16(19)22-3)7-15(18)21-2/h4-7,11,17H,8-9H2,1-3H3/b12-7+.
What are the key properties of dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate has a molecular weight of 337.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate is sourced from PubChem (CID 168568423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).