(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C14H24N4O2S — CID 97458869

IUPAC(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C14H24N4O2S/c1-11(2)8-17-6-4-13-12(17)5-7-18(13)21(19,20)14-9-16(3)10-15-14/h9-13H,4-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyYIAJRBWDFYWICR-QWHCGFSZSA-N
MW312.44 g/mol
LogP0.91
Rot. Bonds4

About (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97458869) has the molecular formula C14H24N4O2S and a molecular weight of 312.44 g/mol. Its IUPAC name is (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97458869
Molecular FormulaC14H24N4O2S
Molecular Weight312.44 g/mol
Exact Mass312.16
IUPAC Name(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C14H24N4O2S/c1-11(2)8-17-6-4-13-12(17)5-7-18(13)21(19,20)14-9-16(3)10-15-14/h9-13H,4-8H2,1-3H3/t12-,13+/m0/s1
InChIKeyYIAJRBWDFYWICR-QWHCGFSZSA-N
XLogP0.91
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97458869) is (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is CC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is YIAJRBWDFYWICR-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H24N4O2S/c1-11(2)8-17-6-4-13-12(17)5-7-18(13)21(19,20)14-9-16(3)10-15-14/h9-13H,4-8H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 312.44 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(1-methylimidazol-4-yl)sulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97458869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).