2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O5S — CID 155861252

IUPAC2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)n1
InChIInChI=1S/C16H25N3OS.2C2HF3O2/c1-6-18(11-13-3-8-20-9-4-13)14-2-7-19(15(1)14)12-16-17-5-10-21-16;2*3-2(4,5)1(6)7/h5,10,13-15H,1-4,6-9,11-12H2;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyVUHJVQXWRMTNPD-FZMMWMHASA-N
MW535.51 g/mol
LogP3.48
Rot. Bonds4

About 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155861252) has the molecular formula C20H27F6N3O5S and a molecular weight of 535.51 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155861252
Molecular FormulaC20H27F6N3O5S
Molecular Weight535.51 g/mol
Exact Mass535.16
IUPAC Name2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)n1
InChIInChI=1S/C16H25N3OS.2C2HF3O2/c1-6-18(11-13-3-8-20-9-4-13)14-2-7-19(15(1)14)12-16-17-5-10-21-16;2*3-2(4,5)1(6)7/h5,10,13-15H,1-4,6-9,11-12H2;2*(H,6,7)/t14-,15+;;/m0../s1
InChIKeyVUHJVQXWRMTNPD-FZMMWMHASA-N
XLogP3.48
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155861252) is 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3[C@H]2CCN3CC2CCOCC2)n1.
What is the InChIKey of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VUHJVQXWRMTNPD-FZMMWMHASA-N. The full InChI is InChI=1S/C16H25N3OS.2C2HF3O2/c1-6-18(11-13-3-8-20-9-4-13)14-2-7-19(15(1)14)12-16-17-5-10-21-16;2*3-2(4,5)1(6)7/h5,10,13-15H,1-4,6-9,11-12H2;2*(H,6,7)/t14-,15+;;/m0../s1.
What are the key properties of 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.51 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155861252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).