tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C17H24N4O4 — CID 67265852

IUPACtert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)c1cncc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)n1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)25-16(23)21-9-11-7-20(8-12(11)10-21)14-6-18-5-13(19-14)15(22)24-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyREVPCACMBRRZOE-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.57
Rot. Bonds2

About tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 67265852) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID67265852
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Nametert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)c1cncc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)n1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)25-16(23)21-9-11-7-20(8-12(11)10-21)14-6-18-5-13(19-14)15(22)24-4/h5-6,11-12H,7-10H2,1-4H3
InChIKeyREVPCACMBRRZOE-UHFFFAOYSA-N
XLogP1.57
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 67265852) is tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(=O)c1cncc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)n1.
What is the InChIKey of tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is REVPCACMBRRZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-17(2,3)25-16(23)21-9-11-7-20(8-12(11)10-21)14-6-18-5-13(19-14)15(22)24-4/h5-6,11-12H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-methoxycarbonylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 67265852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).