diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate

C13H18N2O5 — CID 10612872

IUPACdiethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate
SMILESCCOC(=O)C(CC(N)=O)(C(=O)OCC)n1cccc1
InChIInChI=1S/C13H18N2O5/c1-3-19-11(17)13(9-10(14)16,12(18)20-4-2)15-7-5-6-8-15/h5-8H,3-4,9H2,1-2H3,(H2,14,16)
InChIKeyTYIPLAYNKKGHHE-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.19
Rot. Bonds7

About diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate

diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate (PubChem CID 10612872) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate
PubChem CID10612872
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Namediethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate
SMILESCCOC(=O)C(CC(N)=O)(C(=O)OCC)n1cccc1
InChIInChI=1S/C13H18N2O5/c1-3-19-11(17)13(9-10(14)16,12(18)20-4-2)15-7-5-6-8-15/h5-8H,3-4,9H2,1-2H3,(H2,14,16)
InChIKeyTYIPLAYNKKGHHE-UHFFFAOYSA-N
XLogP0.19
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate?
The IUPAC name of diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate (CID 10612872) is diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate.
What is the SMILES notation for diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate?
The canonical SMILES for diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate is CCOC(=O)C(CC(N)=O)(C(=O)OCC)n1cccc1.
What is the InChIKey of diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate?
The InChIKey is TYIPLAYNKKGHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-3-19-11(17)13(9-10(14)16,12(18)20-4-2)15-7-5-6-8-15/h5-8H,3-4,9H2,1-2H3,(H2,14,16).
What are the key properties of diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate?
diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate has a molecular weight of 282.30 g/mol, XLogP of 0.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-amino-2-oxoethyl)-2-pyrrol-1-ylpropanedioate is sourced from PubChem (CID 10612872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).