methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

C13H20N4O2 — CID 46992174

IUPACmethyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CNC[C@H]1CN(Cc1ncc(C)[nH]1)C2
InChIInChI=1S/C13H20N4O2/c1-9-3-15-11(16-9)6-17-5-10-4-14-7-13(10,8-17)12(18)19-2/h3,10,14H,4-8H2,1-2H3,(H,15,16)/t10-,13-/m0/s1
InChIKeyAXUKNTQTQDTRLT-GWCFXTLKSA-N
MW264.33 g/mol
LogP-0.09
Rot. Bonds3

About methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate

methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 46992174) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
PubChem CID46992174
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Namemethyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CNC[C@H]1CN(Cc1ncc(C)[nH]1)C2
InChIInChI=1S/C13H20N4O2/c1-9-3-15-11(16-9)6-17-5-10-4-14-7-13(10,8-17)12(18)19-2/h3,10,14H,4-8H2,1-2H3,(H,15,16)/t10-,13-/m0/s1
InChIKeyAXUKNTQTQDTRLT-GWCFXTLKSA-N
XLogP-0.09
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate (CID 46992174) is methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate.
What is the SMILES notation for methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@]12CNC[C@H]1CN(Cc1ncc(C)[nH]1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is AXUKNTQTQDTRLT-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-3-15-11(16-9)6-17-5-10-4-14-7-13(10,8-17)12(18)19-2/h3,10,14H,4-8H2,1-2H3,(H,15,16)/t10-,13-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 264.33 g/mol, XLogP of -0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[(5-methyl-1H-imidazol-2-yl)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 46992174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).