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

C17H23F3N2O4S — CID 155826846

IUPAC(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-20(18,19)17-12-9-14-15(17)8-11-16(14)10-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyHSRSBWUHJYHUAW-LIOBNPLQSA-N
MW408.44 g/mol
LogP1.97
Rot. Bonds4

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

(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155826846) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155826846
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2CCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-20(18,19)17-12-9-14-15(17)8-11-16(14)10-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyHSRSBWUHJYHUAW-LIOBNPLQSA-N
XLogP1.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-2-benzyl-1-cyclopropylsulfonyl-N,N-dimethylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 127022614
(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
N-[[(2S)-1-[(4R)-4-amino-5-(2-fluorophenyl)pentan-2-yl]pyrrolidin-2-yl]methyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 162328662
(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)-1-[(4-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823635
1-Methyl-6-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155826478
(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
(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
(2S,3R)-2-benzyl-N,N,1-trimethylpyrrolidin-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827160

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2CCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is HSRSBWUHJYHUAW-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-20(18,19)17-12-9-14-15(17)8-11-16(14)10-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,14-15H,7-12H2,1H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-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 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-methylsulfonyl-1-(2-phenylethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).