1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate

C18H20N2O6 — CID 46944533

IUPAC1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H20N2O6/c1-5-25-16(21)13-10-15(12-6-8-14(9-7-12)20(23)24)19(11-13)17(22)26-18(2,3)4/h6-11H,5H2,1-4H3
InChIKeyCPJJJXGPOURYJQ-UHFFFAOYSA-N
MW360.37 g/mol
LogP4.02
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate (PubChem CID 46944533) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
PubChem CID46944533
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H20N2O6/c1-5-25-16(21)13-10-15(12-6-8-14(9-7-12)20(23)24)19(11-13)17(22)26-18(2,3)4/h6-11H,5H2,1-4H3
InChIKeyCPJJJXGPOURYJQ-UHFFFAOYSA-N
XLogP4.02
TPSA100.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-4-(4-nitrophenyl)pyrrole-2-carboxylate
CID 14643807
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
CID 176585284
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
ethyl 5-tert-butyl-2-methyl-1-(4-nitrophenyl)pyrrole-3-carboxylate
CID 2742465
tert-butyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-(4-methoxyphenyl)pyrrole-1-carboxylate
CID 68634638
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 71613120
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate (CID 46944533) is 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate is CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)n(C(=O)OC(C)(C)C)c1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate?
The InChIKey is CPJJJXGPOURYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-5-25-16(21)13-10-15(12-6-8-14(9-7-12)20(23)24)19(11-13)17(22)26-18(2,3)4/h6-11H,5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate has a molecular weight of 360.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 46944533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).