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

C15H19F3N2O3S — CID 127022018

IUPAC(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2CN(Cc3cccs3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2OS.C2HF3O2/c1-2-15-7-10-6-14(9-12(10)13(15)16)8-11-4-3-5-17-11;3-2(4,5)1(6)7/h3-5,10,12H,2,6-9H2,1H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyKURPMDUULFLCEK-JGAZGGJJSA-N
MW364.39 g/mol
LogP2.29
Rot. Bonds3

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

(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (PubChem CID 127022018) has the molecular formula C15H19F3N2O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-2-(thiophen-2-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-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID127022018
Molecular FormulaC15H19F3N2O3S
Molecular Weight364.39 g/mol
Exact Mass364.11
IUPAC Name(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2CN(Cc3cccs3)C[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N2OS.C2HF3O2/c1-2-15-7-10-6-14(9-12(10)13(15)16)8-11-4-3-5-17-11;3-2(4,5)1(6)7/h3-5,10,12H,2,6-9H2,1H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyKURPMDUULFLCEK-JGAZGGJJSA-N
XLogP2.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Methyl-2-[1-(thiophen-2-YL)propyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905925
(3aR,6aS)-5-[(1-methylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401759
(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507467
(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507572
(3aR,6aS)-5-isopentyl-2-[1-(2-thienyl)propyl]tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905928
(3aR,6aS)-2-[3-(2-oxo-1-pyrrolidinyl)propyl]-5-(2-thienylmethyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91906019
10-Acetyl-2-methyl-7-(thiophen-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 118742460
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022285
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-(thiophene-2-carbonyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022596
(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 127022654
4-(2-Thiophen-2-ylpyrrolidine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 45812114
(4R)-4-[(2S)-2-thiophen-2-ylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94021864

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-2-(thiophen-2-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-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 127022018) is (3aR,6aS)-5-ethyl-2-(thiophen-2-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-ethyl-2-(thiophen-2-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-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is CCN1C[C@@H]2CN(Cc3cccs3)C[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is KURPMDUULFLCEK-JGAZGGJJSA-N. The full InChI is InChI=1S/C13H18N2OS.C2HF3O2/c1-2-15-7-10-6-14(9-12(10)13(15)16)8-11-4-3-5-17-11;3-2(4,5)1(6)7/h3-5,10,12H,2,6-9H2,1H3;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 364.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).