(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C20H25F7N2O5 — CID 155834859

IUPAC(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O.2C2HF3O2/c1-20-6-5-18-9-14-11-19(12-15(14)10-18)8-13-3-2-4-16(17)7-13;2*3-2(4,5)1(6)7/h2-4,7,14-15H,5-6,8-12H2,1H3;2*(H,6,7)/t14-,15+;;
InChIKeyNZGJQMRJOVDUJS-JSXJMZBESA-N
MW506.42 g/mol
LogP3.10
Rot. Bonds5

About (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155834859) has the molecular formula C20H25F7N2O5 and a molecular weight of 506.42 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155834859
Molecular FormulaC20H25F7N2O5
Molecular Weight506.42 g/mol
Exact Mass506.17
IUPAC Name(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1C[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23FN2O.2C2HF3O2/c1-20-6-5-18-9-14-11-19(12-15(14)10-18)8-13-3-2-4-16(17)7-13;2*3-2(4,5)1(6)7/h2-4,7,14-15H,5-6,8-12H2,1H3;2*(H,6,7)/t14-,15+;;
InChIKeyNZGJQMRJOVDUJS-JSXJMZBESA-N
XLogP3.10
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97507514
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021303
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022722
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022750
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023321
2-[[(3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023653
(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127023713
2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 126573982
2-[(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;tert-butyl 2,2,2-trifluoroacetate
CID 126574162
2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3,3-dimethylbutanoic acid;2,2,2-trifluoroacetic acid
CID 126574163
[2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetyl] 2,2,2-trifluoroacetate
CID 134346964
[1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 134346971

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155834859) is (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is COCCN1C[C@@H]2CN(Cc3cccc(F)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NZGJQMRJOVDUJS-JSXJMZBESA-N. The full InChI is InChI=1S/C16H23FN2O.2C2HF3O2/c1-20-6-5-18-9-14-11-19(12-15(14)10-18)8-13-3-2-4-16(17)7-13;2*3-2(4,5)1(6)7/h2-4,7,14-15H,5-6,8-12H2,1H3;2*(H,6,7)/t14-,15+;;.
What are the key properties of (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3-fluorophenyl)methyl]-2-(2-methoxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155834859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).