(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

C17H17F3N2O4S — CID 155863109

IUPAC(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccsc3)C[C@H]2CN1c1ccoc1
InChIInChI=1S/C15H16N2O2S.C2HF3O2/c18-15-14-8-16(5-11-2-4-20-10-11)6-12(14)7-17(15)13-1-3-19-9-13;3-2(4,5)1(6)7/h1-4,9-10,12,14H,5-8H2;(H,6,7)/t12-,14-;/m0./s1
InChIKeyYRGKMFXMLGYWTB-KYSPHBLOSA-N
MW402.39 g/mol
LogP3.07
Rot. Bonds3

About (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155863109) has the molecular formula C17H17F3N2O4S and a molecular weight of 402.39 g/mol. Its IUPAC name is (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155863109
Molecular FormulaC17H17F3N2O4S
Molecular Weight402.39 g/mol
Exact Mass402.09
IUPAC Name(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccsc3)C[C@H]2CN1c1ccoc1
InChIInChI=1S/C15H16N2O2S.C2HF3O2/c18-15-14-8-16(5-11-2-4-20-10-11)6-12(14)7-17(15)13-1-3-19-9-13;3-2(4,5)1(6)7/h1-4,9-10,12,14H,5-8H2;(H,6,7)/t12-,14-;/m0./s1
InChIKeyYRGKMFXMLGYWTB-KYSPHBLOSA-N
XLogP3.07
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-5-phenyl-2-(pyridin-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155862992
(3aR,7aR)-5-(pyridin-3-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155845922
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021736
5-(pyridin-2-ylmethyl)-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 155829161
(3aR,6aS)-2-(oxan-4-yl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155855594
5-phenyl-2-(pyridin-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171696105
(3aR,6aS)-2-[(1-methylpyrazol-4-yl)methyl]-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021897
(3aR,6aS)-5-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155838209
[(5aS,8aS)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1,3-oxazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841130
9-(furan-3-ylmethyl)-4-thiophen-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118745410
(5aS,8aS)-N,N-dimethyl-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-sulfonamide;2,2,2-trifluoroacetic acid
CID 155847573

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155863109) is (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-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,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3ccsc3)C[C@H]2CN1c1ccoc1.
What is the InChIKey of (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is YRGKMFXMLGYWTB-KYSPHBLOSA-N. The full InChI is InChI=1S/C15H16N2O2S.C2HF3O2/c18-15-14-8-16(5-11-2-4-20-10-11)6-12(14)7-17(15)13-1-3-19-9-13;3-2(4,5)1(6)7/h1-4,9-10,12,14H,5-8H2;(H,6,7)/t12-,14-;/m0./s1.
What are the key properties of (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 402.39 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(furan-3-yl)-2-(thiophen-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).