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

C17H23N7O2 — CID 126422419

IUPACtert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(-n4cncn4)nn3)C[C@@H]2C1
InChIInChI=1S/C17H23N7O2/c1-17(2,3)26-16(25)23-8-12-6-22(7-13(12)9-23)14-4-5-15(21-20-14)24-11-18-10-19-24/h4-5,10-13H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyOJNXHKVXUPVRMO-CHWSQXEVSA-N
MW357.42 g/mol
LogP1.36
Rot. Bonds2

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

tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 126422419) has the molecular formula C17H23N7O2 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID126422419
Molecular FormulaC17H23N7O2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nametert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(-n4cncn4)nn3)C[C@@H]2C1
InChIInChI=1S/C17H23N7O2/c1-17(2,3)26-16(25)23-8-12-6-22(7-13(12)9-23)14-4-5-15(21-20-14)24-11-18-10-19-24/h4-5,10-13H,6-9H2,1-3H3/t12-,13-/m1/s1
InChIKeyOJNXHKVXUPVRMO-CHWSQXEVSA-N
XLogP1.36
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl 2-(6-thiophen-2-ylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 91812091
tert-butyl 2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 74946314
tert-butyl 2-(2-methoxypyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155277239
tert-butyl (3aS,6aR)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 124585586
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl (2R,6S)-4-(6-aminopyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895164
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 1-(6-chloropyridazin-3-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 137481317
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (1S,5R)-3-(6-phenylpyridazin-3-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 86597317
[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 146080091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 126422419) is tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CN(c3ccc(-n4cncn4)nn3)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is OJNXHKVXUPVRMO-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23N7O2/c1-17(2,3)26-16(25)23-8-12-6-22(7-13(12)9-23)14-4-5-15(21-20-14)24-11-18-10-19-24/h4-5,10-13H,6-9H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-2-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 126422419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).