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

C16H19F3N2O4S — CID 155855251

IUPAC(3aR,6aS)-2-(oxolan-3-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(C3CCOC3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H18N2O2S.C2HF3O2/c17-14-13-7-15(11-1-3-18-8-11)5-10(13)6-16(14)12-2-4-19-9-12;3-2(4,5)1(6)7/h2,4,9-11,13H,1,3,5-8H2;(H,6,7)/t10-,11?,13-;/m0./s1
InChIKeyCCXTXYSRJUGTSR-GKPVCPMVSA-N
MW392.40 g/mol
LogP2.06
Rot. Bonds2

About (3aR,6aS)-2-(oxolan-3-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-(oxolan-3-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 155855251) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is (3aR,6aS)-2-(oxolan-3-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-(oxolan-3-yl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
PubChem CID155855251
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name(3aR,6aS)-2-(oxolan-3-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(C3CCOC3)C[C@H]2CN1c1ccsc1
InChIInChI=1S/C14H18N2O2S.C2HF3O2/c17-14-13-7-15(11-1-3-18-8-11)5-10(13)6-16(14)12-2-4-19-9-12;3-2(4,5)1(6)7/h2,4,9-11,13H,1,3,5-8H2;(H,6,7)/t10-,11?,13-;/m0./s1
InChIKeyCCXTXYSRJUGTSR-GKPVCPMVSA-N
XLogP2.06
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(oxolan-3-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-(oxolan-3-yl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid (CID 155855251) is (3aR,6aS)-2-(oxolan-3-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-(oxolan-3-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-(oxolan-3-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(C3CCOC3)C[C@H]2CN1c1ccsc1.
What is the InChIKey of (3aR,6aS)-2-(oxolan-3-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 CCXTXYSRJUGTSR-GKPVCPMVSA-N. The full InChI is InChI=1S/C14H18N2O2S.C2HF3O2/c17-14-13-7-15(11-1-3-18-8-11)5-10(13)6-16(14)12-2-4-19-9-12;3-2(4,5)1(6)7/h2,4,9-11,13H,1,3,5-8H2;(H,6,7)/t10-,11?,13-;/m0./s1.
What are the key properties of (3aR,6aS)-2-(oxolan-3-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-(oxolan-3-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 392.40 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(oxolan-3-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 155855251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).