(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

C17H21F3N2O4S — CID 155855594

IUPAC(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
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C15H20N2O2S.C2HF3O2/c18-15-14-9-16(12-1-4-19-5-2-12)7-11(14)8-17(15)13-3-6-20-10-13;3-2(4,5)1(6)7/h3,6,10-12,14H,1-2,4-5,7-9H2;(H,6,7)/t11-,14-;/m0./s1
InChIKeyJXWIFJAHPNHMOF-XCBLFTOQSA-N
MW406.43 g/mol
LogP2.45
Rot. Bonds2

About (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

(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 (PubChem CID 155855594) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155855594
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name(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
SMILESO=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C15H20N2O2S.C2HF3O2/c18-15-14-9-16(12-1-4-19-5-2-12)7-11(14)8-17(15)13-3-6-20-10-13;3-2(4,5)1(6)7/h3,6,10-12,14H,1-2,4-5,7-9H2;(H,6,7)/t11-,14-;/m0./s1
InChIKeyJXWIFJAHPNHMOF-XCBLFTOQSA-N
XLogP2.45
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(5aR,9aR)-8-pyrimidin-2-yl-4-thiophen-3-yl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one;2,2,2-trifluoroacetic acid
CID 155846212
(3aS,6aR)-1-(oxan-4-ylmethyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171672543
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155823554
(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401822
(3aR,6aS)-5-phenyl-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155862798
2-cyclobutyl-7-thiophen-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide;2,2,2-trifluoroacetic acid
CID 155846894
5-phenyl-2-pyrimidin-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155829635
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166790395
(3aR,6aS)-2-(cyclopropylmethyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155861564
(3aS,6aR)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 133136242
(3aR,6aS)-2-(oxolane-3-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 118739164

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C(F)(F)F.O=C1[C@H]2CN(C3CCOCC3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (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?
The InChIKey is JXWIFJAHPNHMOF-XCBLFTOQSA-N. The full InChI is InChI=1S/C15H20N2O2S.C2HF3O2/c18-15-14-9-16(12-1-4-19-5-2-12)7-11(14)8-17(15)13-3-6-20-10-13;3-2(4,5)1(6)7/h3,6,10-12,14H,1-2,4-5,7-9H2;(H,6,7)/t11-,14-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 406.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155855594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).