1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate

C12H17NO6 — CID 118989013

IUPAC1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO6/c1-5-18-10(16)8-7(14)6-13(9(8)15)11(17)19-12(2,3)4/h14H,5-6H2,1-4H3
InChIKeyHRWZVSOQNYKSMU-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.14
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate (PubChem CID 118989013) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate
PubChem CID118989013
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO6/c1-5-18-10(16)8-7(14)6-13(9(8)15)11(17)19-12(2,3)4/h14H,5-6H2,1-4H3
InChIKeyHRWZVSOQNYKSMU-UHFFFAOYSA-N
XLogP1.14
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate (CID 118989013) is 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate is CCOC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate?
The InChIKey is HRWZVSOQNYKSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-5-18-10(16)8-7(14)6-13(9(8)15)11(17)19-12(2,3)4/h14H,5-6H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate has a molecular weight of 271.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 3-hydroxy-5-oxo-2H-pyrrole-1,4-dicarboxylate is sourced from PubChem (CID 118989013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).