2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid

C13H14BrF3N2O4 — CID 71493996

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1occc1Br)N1CC2CNCC2C1
InChIInChI=1S/C11H13BrN2O2.C2HF3O2/c12-9-1-2-16-10(9)11(15)14-5-7-3-13-4-8(7)6-14;3-2(4,5)1(6)7/h1-2,7-8,13H,3-6H2;(H,6,7)
InChIKeyDGFZWWQWANBPBW-UHFFFAOYSA-N
MW399.16 g/mol
LogP1.97
Rot. Bonds1

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 71493996) has the molecular formula C13H14BrF3N2O4 and a molecular weight of 399.16 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID71493996
Molecular FormulaC13H14BrF3N2O4
Molecular Weight399.16 g/mol
Exact Mass398.01
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1occc1Br)N1CC2CNCC2C1
InChIInChI=1S/C11H13BrN2O2.C2HF3O2/c12-9-1-2-16-10(9)11(15)14-5-7-3-13-4-8(7)6-14;3-2(4,5)1(6)7/h1-2,7-8,13H,3-6H2;(H,6,7)
InChIKeyDGFZWWQWANBPBW-UHFFFAOYSA-N
XLogP1.97
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.16
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(3-bromofuran-2-yl)methanone
CID 68601440
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(benzenesulfonylmethyl)furan-2-yl]methanone;hydrochloride
CID 120659603
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]prop-2-yn-1-one;2,2,2-trifluoroacetic acid
CID 126796324
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-chlorofuran-3-yl)methanone
CID 106688551
(2S)-4-(3-bromofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 124610786
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromophenyl)methanone;hydrochloride
CID 120659098
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-bromo-4-fluorophenyl)methanone
CID 114042340
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 120657413
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592603
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[2-(trifluoromethyl)phenyl]methanone
CID 66212172
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[1-(2,2,2-trifluoroethyl)pyrrol-2-yl]methanone
CID 114610462
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 71493996) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1occc1Br)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is DGFZWWQWANBPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2.C2HF3O2/c12-9-1-2-16-10(9)11(15)14-5-7-3-13-4-8(7)6-14;3-2(4,5)1(6)7/h1-2,7-8,13H,3-6H2;(H,6,7).
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 399.16 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(3-bromofuran-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71493996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).