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

C17H23F3N2O4S — CID 155826851

IUPAC(3aS,6aR)-1-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-12-4-3-5-13(10-12)11-16-8-6-15-14(16)7-9-17(15)20(2,18)19;3-2(4,5)1(6)7/h3-5,10,14-15H,6-9,11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyWQGFPFMZAWYCFU-LIOBNPLQSA-N
MW408.44 g/mol
LogP2.24
Rot. Bonds3

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

(3aS,6aR)-1-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155826851) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is (3aS,6aR)-1-[(3-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-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155826851
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name(3aS,6aR)-1-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-12-4-3-5-13(10-12)11-16-8-6-15-14(16)7-9-17(15)20(2,18)19;3-2(4,5)1(6)7/h3-5,10,14-15H,6-9,11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1
InChIKeyWQGFPFMZAWYCFU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 127022614
CID 127022614
CID 127023995
CID 127023995
CID 87833162
CID 87833162
CID 72937582
CID 72937582
CID 97459046
CID 97459046
CID 97459069
CID 97459069
CID 155823576
CID 155823576
CID 155823635
CID 155823635
CID 155826845
CID 155826845
CID 155826846
CID 155826846
CID 155826849
CID 155826849
CID 155826874
CID 155826874

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(3-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-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155826851) is (3aS,6aR)-1-[(3-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-[(3-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-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CC[C@H]3[C@H]2CCN3S(C)(=O)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is WQGFPFMZAWYCFU-LIOBNPLQSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-12-4-3-5-13(10-12)11-16-8-6-15-14(16)7-9-17(15)20(2,18)19;3-2(4,5)1(6)7/h3-5,10,14-15H,6-9,11H2,1-2H3;(H,6,7)/t14-,15+;/m1./s1.
What are the key properties of (3aS,6aR)-1-[(3-methylphenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-[(3-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-[(3-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 155826851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).