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

C16H21F3N2O4S — CID 155826849

IUPAC(3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-15-9-7-14-13(15)8-10-16(14)19(17,18)11-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,13-14H,7-11H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyAFEXJYBGWLEOGY-LMRHVHIWSA-N
MW394.42 g/mol
LogP1.93
Rot. Bonds3

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

(3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155826849) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155826849
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name(3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-15-9-7-14-13(15)8-10-16(14)19(17,18)11-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,13-14H,7-11H2,1H3;(H,6,7)/t13-,14+;/m0./s1
InChIKeyAFEXJYBGWLEOGY-LMRHVHIWSA-N
XLogP1.93
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155826849) is (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is AFEXJYBGWLEOGY-LMRHVHIWSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c1-15-9-7-14-13(15)8-10-16(14)19(17,18)11-12-5-3-2-4-6-12;3-2(4,5)1(6)7/h2-6,13-14H,7-11H2,1H3;(H,6,7)/t13-,14+;/m0./s1.
What are the key properties of (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-benzylsulfonyl-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).