methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate

C18H17N3O6 — CID 168547442

IUPACmethyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)c2c1OCCO2
InChIInChI=1S/C18H17N3O6/c1-3-25-17(22)11-4-5-12(16-15(11)26-6-7-27-16)21-9-10(8-19)13(20)14(21)18(23)24-2/h4-5,9H,3,6-7,20H2,1-2H3
InChIKeyHVJAFEGCYMVELY-UHFFFAOYSA-N
MW371.35 g/mol
LogP1.67
Rot. Bonds4

About methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate (PubChem CID 168547442) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate
PubChem CID168547442
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Namemethyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)c2c1OCCO2
InChIInChI=1S/C18H17N3O6/c1-3-25-17(22)11-4-5-12(16-15(11)26-6-7-27-16)21-9-10(8-19)13(20)14(21)18(23)24-2/h4-5,9H,3,6-7,20H2,1-2H3
InChIKeyHVJAFEGCYMVELY-UHFFFAOYSA-N
XLogP1.67
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783
methyl 3-amino-4-cyano-1-(2,4-dibromo-6-ethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168546975
methyl 3-amino-4-cyano-1-[4-(4-ethoxycarbonylphenyl)phenyl]pyrrole-2-carboxylate
CID 168547999
methyl 3-amino-4-cyano-1-(4-hydroxy-2-methylphenyl)pyrrole-2-carboxylate
CID 168550393
methyl 3-amino-1-(2-chloro-4-fluoro-3-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549597
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-[7-(cyclopropanecarbonyl)-2,3-dihydro-1,4-benzodioxin-6-yl]pyrrole-2-carboxylate
CID 168550303
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-4-cyano-1-(4-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)pyrrole-2-carboxylate
CID 168548933
methyl 3-amino-4-cyano-1-(4-fluoro-3-methoxycarbonyl-2-methylphenyl)pyrrole-2-carboxylate
CID 168549566
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate (CID 168547442) is methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate is CCOC(=O)c1ccc(-n2cc(C#N)c(N)c2C(=O)OC)c2c1OCCO2.
What is the InChIKey of methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate?
The InChIKey is HVJAFEGCYMVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-3-25-17(22)11-4-5-12(16-15(11)26-6-7-27-16)21-9-10(8-19)13(20)14(21)18(23)24-2/h4-5,9H,3,6-7,20H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-(8-ethoxycarbonyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168547442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).