(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

C19H25F3N2O4S — CID 155823576

IUPAC(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
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-3-10-18-11-8-17-16(18)9-12-19(17)22(20,21)13-15-6-4-14(2)5-7-15;3-2(4,5)1(6)7/h3-7,16-17H,1,8-13H2,2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyFGWPZGSEWHUUBL-MCJVGQIASA-N
MW434.48 g/mol
LogP2.79
Rot. Bonds5

About (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

(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 (PubChem CID 155823576) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155823576
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name(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
SMILESC=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-3-10-18-11-8-17-16(18)9-12-19(17)22(20,21)13-15-6-4-14(2)5-7-15;3-2(4,5)1(6)7/h3-7,16-17H,1,8-13H2,2H3;(H,6,7)/t16-,17+;/m0./s1
InChIKeyFGWPZGSEWHUUBL-MCJVGQIASA-N
XLogP2.79
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-1-methyl-4-[(4-methylphenyl)methylsulfonyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97386423
(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
(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
(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
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155829626

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccc(C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is FGWPZGSEWHUUBL-MCJVGQIASA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c1-3-10-18-11-8-17-16(18)9-12-19(17)22(20,21)13-15-6-4-14(2)5-7-15;3-2(4,5)1(6)7/h3-7,16-17H,1,8-13H2,2H3;(H,6,7)/t16-,17+;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 434.48 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155823576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).