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

C21H27N3O5S — CID 118488208

IUPACtert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCOc1cncc2cccc(S(=O)(=O)N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)c12
InChIInChI=1S/C21H27N3O5S/c1-21(2,3)29-20(25)23-10-15-12-24(13-16(15)11-23)30(26,27)18-7-5-6-14-8-22-9-17(28-4)19(14)18/h5-9,15-16H,10-13H2,1-4H3/t15-,16+
InChIKeyLFFHHOGYORQOQL-IYBDPMFKSA-N
MW433.53 g/mol
LogP2.73
Rot. Bonds3

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

tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 118488208) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID118488208
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Nametert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCOc1cncc2cccc(S(=O)(=O)N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)c12
InChIInChI=1S/C21H27N3O5S/c1-21(2,3)29-20(25)23-10-15-12-24(13-16(15)11-23)30(26,27)18-7-5-6-14-8-22-9-17(28-4)19(14)18/h5-9,15-16H,10-13H2,1-4H3/t15-,16+
InChIKeyLFFHHOGYORQOQL-IYBDPMFKSA-N
XLogP2.73
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 118488208) is tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is COc1cncc2cccc(S(=O)(=O)N3C[C@H]4CN(C(=O)OC(C)(C)C)C[C@H]4C3)c12.
What is the InChIKey of tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is LFFHHOGYORQOQL-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-21(2,3)29-20(25)23-10-15-12-24(13-16(15)11-23)30(26,27)18-7-5-6-14-8-22-9-17(28-4)19(14)18/h5-9,15-16H,10-13H2,1-4H3/t15-,16+.
What are the key properties of tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 433.53 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aS)-5-(4-methoxyisoquinolin-5-yl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 118488208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).