1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate

C19H24N4O5 — CID 164681744

IUPAC1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2cncc(N3CCOCC3)n2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(25)23-12-13(9-15(23)17(24)26-4)14-10-20-11-16(21-14)22-5-7-27-8-6-22/h9-12H,5-8H2,1-4H3
InChIKeyZVVQGWSHUDSINY-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.35
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate (PubChem CID 164681744) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate
PubChem CID164681744
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2cncc(N3CCOCC3)n2)cn1C(=O)OC(C)(C)C
InChIInChI=1S/C19H24N4O5/c1-19(2,3)28-18(25)23-12-13(9-15(23)17(24)26-4)14-10-20-11-16(21-14)22-5-7-27-8-6-22/h9-12H,5-8H2,1-4H3
InChIKeyZVVQGWSHUDSINY-UHFFFAOYSA-N
XLogP2.35
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate (CID 164681744) is 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate is COC(=O)c1cc(-c2cncc(N3CCOCC3)n2)cn1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate?
The InChIKey is ZVVQGWSHUDSINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-19(2,3)28-18(25)23-12-13(9-15(23)17(24)26-4)14-10-20-11-16(21-14)22-5-7-27-8-6-22/h9-12H,5-8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate has a molecular weight of 388.42 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(6-morpholin-4-ylpyrazin-2-yl)pyrrole-1,2-dicarboxylate is sourced from PubChem (CID 164681744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).