(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)

C21H27F6N3O5S — CID 127022654

IUPAC(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3cccs3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C17H25N3OS.2C2HF3O2/c21-17-16-13-19(12-15-4-3-9-22-15)10-14(16)11-20(17)8-7-18-5-1-2-6-18;2*3-2(4,5)1(6)7/h3-4,9,14,16H,1-2,5-8,10-13H2;2*(H,6,7)/t14-,16-;;/m0../s1
InChIKeyWIBOJQOOWCQPLB-UQUANJBCSA-N
MW547.52 g/mol
LogP3.00
Rot. Bonds5

About (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)

(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) (PubChem CID 127022654) has the molecular formula C21H27F6N3O5S and a molecular weight of 547.52 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID127022654
Molecular FormulaC21H27F6N3O5S
Molecular Weight547.52 g/mol
Exact Mass547.16
IUPAC Name(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)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3cccs3)C[C@H]2CN1CCN1CCCC1
InChIInChI=1S/C17H25N3OS.2C2HF3O2/c21-17-16-13-19(12-15-4-3-9-22-15)10-14(16)11-20(17)8-7-18-5-1-2-6-18;2*3-2(4,5)1(6)7/h3-4,9,14,16H,1-2,5-8,10-13H2;2*(H,6,7)/t14-,16-;;/m0../s1
InChIKeyWIBOJQOOWCQPLB-UQUANJBCSA-N
XLogP3.00
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.52
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1[C@H]2CN(Cc3cccs3)C[C@H]2CN1CCN1CCCC1.
What is the InChIKey of (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)?
The InChIKey is WIBOJQOOWCQPLB-UQUANJBCSA-N. The full InChI is InChI=1S/C17H25N3OS.2C2HF3O2/c21-17-16-13-19(12-15-4-3-9-22-15)10-14(16)11-20(17)8-7-18-5-1-2-6-18;2*3-2(4,5)1(6)7/h3-4,9,14,16H,1-2,5-8,10-13H2;2*(H,6,7)/t14-,16-;;/m0../s1.
What are the key properties of (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)?
(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) has a molecular weight of 547.52 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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) is sourced from PubChem (CID 127022654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).