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

C22H31F6N3O6 — CID 118751961

IUPAC3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2C1CCN2CC1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-13-16(14(2)23-19-13)12-21-8-4-17-18(21)3-7-20(17)11-15-5-9-22-10-6-15;2*3-2(4,5)1(6)7/h15,17-18H,3-12H2,1-2H3;2*(H,6,7)
InChIKeyBKFNTKKZGBHXSH-UHFFFAOYSA-N
MW547.49 g/mol
LogP3.63
Rot. Bonds4

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

3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118751961) has the molecular formula C22H31F6N3O6 and a molecular weight of 547.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118751961
Molecular FormulaC22H31F6N3O6
Molecular Weight547.49 g/mol
Exact Mass547.21
IUPAC Name3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1CCC2C1CCN2CC1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H29N3O2.2C2HF3O2/c1-13-16(14(2)23-19-13)12-21-8-4-17-18(21)3-7-20(17)11-15-5-9-22-10-6-15;2*3-2(4,5)1(6)7/h15,17-18H,3-12H2,1-2H3;2*(H,6,7)
InChIKeyBKFNTKKZGBHXSH-UHFFFAOYSA-N
XLogP3.63
TPSA116.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.49
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) (CID 118751961) is 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1CCC2C1CCN2CC1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKFNTKKZGBHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.2C2HF3O2/c1-13-16(14(2)23-19-13)12-21-8-4-17-18(21)3-7-20(17)11-15-5-9-22-10-6-15;2*3-2(4,5)1(6)7/h15,17-18H,3-12H2,1-2H3;2*(H,6,7).
What are the key properties of 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid)?
3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.49 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[[1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,2-oxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118751961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).