(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C16H20F3N3O5S — CID 127023710

IUPAC(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@H]2CN(Cc3csc(C)n3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O3S.C2HF3O2/c1-9-15-11(8-21-9)5-17-4-10-3-16(13(18)7-20-2)6-12(10)14(17)19;3-2(4,5)1(6)7/h8,10,12H,3-7H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyJYLIRLPBXVEBFF-JGAZGGJJSA-N
MW423.41 g/mol
LogP1.15
Rot. Bonds4

About (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127023710) has the molecular formula C16H20F3N3O5S and a molecular weight of 423.41 g/mol. Its IUPAC name is (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127023710
Molecular FormulaC16H20F3N3O5S
Molecular Weight423.41 g/mol
Exact Mass423.11
IUPAC Name(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@H]2CN(Cc3csc(C)n3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O3S.C2HF3O2/c1-9-15-11(8-21-9)5-17-4-10-3-16(13(18)7-20-2)6-12(10)14(17)19;3-2(4,5)1(6)7/h8,10,12H,3-7H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyJYLIRLPBXVEBFF-JGAZGGJJSA-N
XLogP1.15
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127023710) is (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is COCC(=O)N1C[C@H]2CN(Cc3csc(C)n3)C(=O)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is JYLIRLPBXVEBFF-JGAZGGJJSA-N. The full InChI is InChI=1S/C14H19N3O3S.C2HF3O2/c1-9-15-11(8-21-9)5-17-4-10-3-16(13(18)7-20-2)6-12(10)14(17)19;3-2(4,5)1(6)7/h8,10,12H,3-7H2,1-2H3;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 423.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(2-methoxyacetyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).