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

C16H20N4O2S — CID 46991979

IUPACmethyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CNC[C@H]1CN(Cc1cccn1-c1nccs1)C2
InChIInChI=1S/C16H20N4O2S/c1-22-14(21)16-10-17-7-12(16)8-19(11-16)9-13-3-2-5-20(13)15-18-4-6-23-15/h2-6,12,17H,7-11H2,1H3/t12-,16-/m0/s1
InChIKeyHFIMGHSNQXIGGN-LRDDRELGSA-N
MW332.43 g/mol
LogP1.13
Rot. Bonds4

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

methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate (PubChem CID 46991979) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
PubChem CID46991979
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Namemethyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
SMILESCOC(=O)[C@]12CNC[C@H]1CN(Cc1cccn1-c1nccs1)C2
InChIInChI=1S/C16H20N4O2S/c1-22-14(21)16-10-17-7-12(16)8-19(11-16)9-13-3-2-5-20(13)15-18-4-6-23-15/h2-6,12,17H,7-11H2,1H3/t12-,16-/m0/s1
InChIKeyHFIMGHSNQXIGGN-LRDDRELGSA-N
XLogP1.13
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-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-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The IUPAC name of methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate (CID 46991979) is methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-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-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The canonical SMILES for methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate is COC(=O)[C@]12CNC[C@H]1CN(Cc1cccn1-c1nccs1)C2.
What is the InChIKey of methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
The InChIKey is HFIMGHSNQXIGGN-LRDDRELGSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-22-14(21)16-10-17-7-12(16)8-19(11-16)9-13-3-2-5-20(13)15-18-4-6-23-15/h2-6,12,17H,7-11H2,1H3/t12-,16-/m0/s1.
What are the key properties of methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate?
methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate has a molecular weight of 332.43 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,6aS)-5-[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylate is sourced from PubChem (CID 46991979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).