1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate

C12H19NO4 — CID 10198668

IUPAC1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1(C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-7H,8H2,1-5H3
InChIKeyYDKVELHEMMJYJX-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.73
Rot. Bonds1

About 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate (PubChem CID 10198668) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate
PubChem CID10198668
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1(C)C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-7H,8H2,1-5H3
InChIKeyYDKVELHEMMJYJX-UHFFFAOYSA-N
XLogP1.73
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate (CID 10198668) is 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate is COC(=O)C1(C)C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
The InChIKey is YDKVELHEMMJYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(15)13-8-6-7-12(13,4)9(14)16-5/h6-7H,8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 5-methyl-2H-pyrrole-1,5-dicarboxylate is sourced from PubChem (CID 10198668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).