[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

C17H23F3N4O4S — CID 127021628

IUPAC[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c20-15(18-2-4-21-5-3-18)19-9-12-7-17(8-13(12)10-19)11-14-16-1-6-22-14;3-2(4,5)1(6)7/h1,6,12-13H,2-5,7-11H2;(H,6,7)/t12-,13+;
InChIKeyVQROHLLONQSIOH-OEEJBDNKSA-N
MW436.46 g/mol
LogP1.59
Rot. Bonds2

About [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 127021628) has the molecular formula C17H23F3N4O4S and a molecular weight of 436.46 g/mol. Its IUPAC name is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID127021628
Molecular FormulaC17H23F3N4O4S
Molecular Weight436.46 g/mol
Exact Mass436.14
IUPAC Name[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2S.C2HF3O2/c20-15(18-2-4-21-5-3-18)19-9-12-7-17(8-13(12)10-19)11-14-16-1-6-22-14;3-2(4,5)1(6)7/h1,6,12-13H,2-5,7-11H2;(H,6,7)/t12-,13+;
InChIKeyVQROHLLONQSIOH-OEEJBDNKSA-N
XLogP1.59
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 127021628) is [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is O=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VQROHLLONQSIOH-OEEJBDNKSA-N. The full InChI is InChI=1S/C15H22N4O2S.C2HF3O2/c20-15(18-2-4-21-5-3-18)19-9-12-7-17(8-13(12)10-19)11-14-16-1-6-22-14;3-2(4,5)1(6)7/h1,6,12-13H,2-5,7-11H2;(H,6,7)/t12-,13+;.
What are the key properties of [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).