tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate

C20H32N2O8 — CID 46848281

IUPACtetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1C(NC(C)(C)C)=NC(C(=O)OCC)(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C20H32N2O8/c1-8-27-15(23)12-13(16(24)28-9-2)20(17(25)29-10-3,18(26)30-11-4)22-14(12)21-19(5,6)7/h12-13H,8-11H2,1-7H3,(H,21,22)
InChIKeyMMXFNARYAXRXCT-UHFFFAOYSA-N
MW428.48 g/mol
LogP1.01
Rot. Bonds8

About tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate

tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate (PubChem CID 46848281) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate
PubChem CID46848281
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Nametetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate
SMILESCCOC(=O)C1C(NC(C)(C)C)=NC(C(=O)OCC)(C(=O)OCC)C1C(=O)OCC
InChIInChI=1S/C20H32N2O8/c1-8-27-15(23)12-13(16(24)28-9-2)20(17(25)29-10-3,18(26)30-11-4)22-14(12)21-19(5,6)7/h12-13H,8-11H2,1-7H3,(H,21,22)
InChIKeyMMXFNARYAXRXCT-UHFFFAOYSA-N
XLogP1.01
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate?
The IUPAC name of tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate (CID 46848281) is tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate.
What is the SMILES notation for tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate?
The canonical SMILES for tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate is CCOC(=O)C1C(NC(C)(C)C)=NC(C(=O)OCC)(C(=O)OCC)C1C(=O)OCC.
What is the InChIKey of tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate?
The InChIKey is MMXFNARYAXRXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O8/c1-8-27-15(23)12-13(16(24)28-9-2)20(17(25)29-10-3,18(26)30-11-4)22-14(12)21-19(5,6)7/h12-13H,8-11H2,1-7H3,(H,21,22).
What are the key properties of tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate?
tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate has a molecular weight of 428.48 g/mol, XLogP of 1.01, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 5-(tert-butylamino)-3,4-dihydropyrrole-2,2,3,4-tetracarboxylate is sourced from PubChem (CID 46848281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).