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

C22H27F7N2O5 — CID 155826916

IUPAC(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2C[C@@H]3CN(CC4CCOC4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.2C2HF3O2/c19-18-3-1-2-14(6-18)7-20-9-16-11-21(12-17(16)10-20)8-15-4-5-22-13-15;2*3-2(4,5)1(6)7/h1-3,6,15-17H,4-5,7-13H2;2*(H,6,7)/t15?,16-,17+;;
InChIKeyVZBJGYGGQZEBDC-STZJSGMSSA-N
MW532.45 g/mol
LogP3.49
Rot. Bonds4

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

(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826916) has the molecular formula C22H27F7N2O5 and a molecular weight of 532.45 g/mol. Its IUPAC name is (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155826916
Molecular FormulaC22H27F7N2O5
Molecular Weight532.45 g/mol
Exact Mass532.18
IUPAC Name(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2C[C@@H]3CN(CC4CCOC4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.2C2HF3O2/c19-18-3-1-2-14(6-18)7-20-9-16-11-21(12-17(16)10-20)8-15-4-5-22-13-15;2*3-2(4,5)1(6)7/h1-3,6,15-17H,4-5,7-13H2;2*(H,6,7)/t15?,16-,17+;;
InChIKeyVZBJGYGGQZEBDC-STZJSGMSSA-N
XLogP3.49
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.49
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;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
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022751
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 127022826
(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,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]acetyl] 2,2,2-trifluoroacetate
CID 134346964
Ethyl (3as,6as)-2,5-dibenzyl-6a-(trifluoromethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 1516420
(3aR*,6aR*)-2-allyl-5-(2,4-difluorobenzyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72842610
(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72871198
(3aS*,6aS*)-2-(3,4-difluorobenzyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72873964

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155826916) is (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2C[C@@H]3CN(CC4CCOC4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VZBJGYGGQZEBDC-STZJSGMSSA-N. The full InChI is InChI=1S/C18H25FN2O.2C2HF3O2/c19-18-3-1-2-14(6-18)7-20-9-16-11-21(12-17(16)10-20)8-15-4-5-22-13-15;2*3-2(4,5)1(6)7/h1-3,6,15-17H,4-5,7-13H2;2*(H,6,7)/t15?,16-,17+;;.
What are the key properties of (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxolan-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).