1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate

C11H17NO4 — CID 10966228

IUPAC1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h6H,5,7H2,1-4H3
InChIKeyWGLBHPHVXHFWDE-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.68
Rot. Bonds1

About 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate (PubChem CID 10966228) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
PubChem CID10966228
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate
SMILESCOC(=O)C1=CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h6H,5,7H2,1-4H3
InChIKeyWGLBHPHVXHFWDE-UHFFFAOYSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate (CID 10966228) is 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate is COC(=O)C1=CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
The InChIKey is WGLBHPHVXHFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4/h6H,5,7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 2,3-dihydropyrrole-1,5-dicarboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.68, 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 2,3-dihydropyrrole-1,5-dicarboxylate is sourced from PubChem (CID 10966228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).