1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate

C15H21NO6 — CID 15814431

IUPAC1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)cc1C(=O)OCC
InChIInChI=1S/C15H21NO6/c1-6-20-12(17)10-8-16(14(19)22-15(3,4)5)9-11(10)13(18)21-7-2/h8-9H,6-7H2,1-5H3
InChIKeySYOIYXCFUJETPK-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.62
Rot. Bonds4

About 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate

1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate (PubChem CID 15814431) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate
PubChem CID15814431
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate
SMILESCCOC(=O)c1cn(C(=O)OC(C)(C)C)cc1C(=O)OCC
InChIInChI=1S/C15H21NO6/c1-6-20-12(17)10-8-16(14(19)22-15(3,4)5)9-11(10)13(18)21-7-2/h8-9H,6-7H2,1-5H3
InChIKeySYOIYXCFUJETPK-UHFFFAOYSA-N
XLogP2.62
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate 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 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate (CID 15814431) is 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate is CCOC(=O)c1cn(C(=O)OC(C)(C)C)cc1C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate?
The InChIKey is SYOIYXCFUJETPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6/c1-6-20-12(17)10-8-16(14(19)22-15(3,4)5)9-11(10)13(18)21-7-2/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate?
1-O-tert-butyl 3-O,4-O-diethyl pyrrole-1,3,4-tricarboxylate has a molecular weight of 311.33 g/mol, XLogP of 2.62, 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,4-O-diethyl pyrrole-1,3,4-tricarboxylate is sourced from PubChem (CID 15814431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).