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

C19H25F3N2O4S — CID 155853419

IUPAC(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-13-3-2-4-14(11-13)12-18-9-7-17-16(18)8-10-19(17)22(20,21)15-5-6-15;3-2(4,5)1(6)7/h2-4,11,15-17H,5-10,12H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyHYSXAQXWVIRNLT-PPPUBMIESA-N
MW434.48 g/mol
LogP2.77
Rot. Bonds4

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

(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155853419) has the molecular formula C19H25F3N2O4S and a molecular weight of 434.48 g/mol. Its IUPAC name is (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155853419
Molecular FormulaC19H25F3N2O4S
Molecular Weight434.48 g/mol
Exact Mass434.15
IUPAC Name(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC[C@H]3[C@H]2CCN3S(=O)(=O)C2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2S.C2HF3O2/c1-13-3-2-4-14(11-13)12-18-9-7-17-16(18)8-10-19(17)22(20,21)15-5-6-15;3-2(4,5)1(6)7/h2-4,11,15-17H,5-10,12H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyHYSXAQXWVIRNLT-PPPUBMIESA-N
XLogP2.77
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.77
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
(3aR,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125255951
(3aR,6aR)-4-cyclopropylsulfonyl-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256473
(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)-4-cyclopropylsulfonyl-1-[(4-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459080
(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-fluorophenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459088
2-[2-[Cyclopropyl-[1-[3-(trifluoromethyl)phenyl]ethyl]amino]ethylsulfonyl]acetic acid
CID 121831155
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155853419) is (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-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-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-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(=O)(=O)C2CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is HYSXAQXWVIRNLT-PPPUBMIESA-N. The full InChI is InChI=1S/C17H24N2O2S.C2HF3O2/c1-13-3-2-4-14(11-13)12-18-9-7-17-16(18)8-10-19(17)22(20,21)15-5-6-15;3-2(4,5)1(6)7/h2-4,11,15-17H,5-10,12H2,1H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-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 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-cyclopropylsulfonyl-1-[(3-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).