(3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C17H23F3N2O4S — CID 155823635

IUPAC(3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-12-3-5-13(6-4-12)11-16-9-7-15-14(16)8-10-17(15)20(2,18)19;3-2(4,5)1(6)7/h3-6,14-15H,7-11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyBZUQLUDBGWBGCN-LIOBNPLQSA-N
MW408.44 g/mol
LogP2.24
Rot. Bonds3

About (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155823635) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155823635
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-12-3-5-13(6-4-12)11-16-9-7-15-14(16)8-10-17(15)20(2,18)19;3-2(4,5)1(6)7/h3-6,14-15H,7-11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyBZUQLUDBGWBGCN-LIOBNPLQSA-N
XLogP2.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023995
(3R,5S)-5-[[benzyl(methyl)amino]methyl]-1-methylsulfonylpyrrolidine-3-thiol;2,2,2-trifluoroacetic acid
CID 87833162
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459046
(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459069
(3aR,6aS)-4-[(4-methylphenyl)methylsulfonyl]-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823576
(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826845
(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826846
(3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826849
(3aS,6aR)-1-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826851
(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155826874
(3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155827678
(2R,3aR,6aR)-N-methyl-5-[(4-methylphenyl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827888

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155823635) is (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is BZUQLUDBGWBGCN-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-12-3-5-13(6-4-12)11-16-9-7-15-14(16)8-10-17(15)20(2,18)19;3-2(4,5)1(6)7/h3-6,14-15H,7-11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).