methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate

C13H18N4O2 — CID 129497824

IUPACmethyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H]3CN(C)C[C@@H]3C2)nn1
InChIInChI=1S/C13H18N4O2/c1-16-5-9-7-17(8-10(9)6-16)12-4-3-11(14-15-12)13(18)19-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyCUVAWNVFLIWSBZ-NXEZZACHSA-N
MW262.31 g/mol
LogP0.26
Rot. Bonds2

About methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate

methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate (PubChem CID 129497824) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
PubChem CID129497824
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Namemethyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate
SMILESCOC(=O)c1ccc(N2C[C@H]3CN(C)C[C@@H]3C2)nn1
InChIInChI=1S/C13H18N4O2/c1-16-5-9-7-17(8-10(9)6-16)12-4-3-11(14-15-12)13(18)19-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyCUVAWNVFLIWSBZ-NXEZZACHSA-N
XLogP0.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate (CID 129497824) is methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate is COC(=O)c1ccc(N2C[C@H]3CN(C)C[C@@H]3C2)nn1.
What is the InChIKey of methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate?
The InChIKey is CUVAWNVFLIWSBZ-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-16-5-9-7-17(8-10(9)6-16)12-4-3-11(14-15-12)13(18)19-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate?
methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 129497824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).