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

C19H27F3N2O4S — CID 155827678

IUPAC(3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-14(2)12-18-10-8-17-16(18)9-11-19(17)22(20,21)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-17H,8-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyYRKBTJKZNXZHHR-MCJVGQIASA-N
MW436.50 g/mol
LogP2.95
Rot. Bonds5

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

(3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155827678) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is (3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-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-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155827678
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name(3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-14(2)12-18-10-8-17-16(18)9-11-19(17)22(20,21)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-17H,8-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyYRKBTJKZNXZHHR-MCJVGQIASA-N
XLogP2.95
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.95
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-(2-methylpropyl)-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-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155827678) is (3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is CC(C)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-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is YRKBTJKZNXZHHR-MCJVGQIASA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-14(2)12-18-10-8-17-16(18)9-11-19(17)22(20,21)13-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-17H,8-13H2,1-2H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of (3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-4-benzylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 2.95, 5 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-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).