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

C18H23F3N2O4S — CID 155846831

IUPAC(3aR,6aS)-4-benzylsulfonyl-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)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c1-2-10-17-11-8-16-15(17)9-12-18(16)21(19,20)13-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h2-7,15-16H,1,8-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyJXOSAEGKRXZDFW-IDVLALEDSA-N
MW420.45 g/mol
LogP2.48
Rot. Bonds5

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

(3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155846831) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is (3aR,6aS)-4-benzylsulfonyl-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-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155846831
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name(3aR,6aS)-4-benzylsulfonyl-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)Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2S.C2HF3O2/c1-2-10-17-11-8-16-15(17)9-12-18(16)21(19,20)13-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h2-7,15-16H,1,8-13H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeyJXOSAEGKRXZDFW-IDVLALEDSA-N
XLogP2.48
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.48
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

(3aS,6aR)-4-methylsulfonyl-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 171672483
(3aS,6aR)-4-cyclopropylsulfonyl-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155831944
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131652548
[4-[benzylsulfonyl(prop-2-enyl)carbamoyl]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 68600618
1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
CID 162631357
(3aS,6aR)-1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155828691
1-(1-benzylsulfonylazetidin-2-yl)-3-pyridin-2-ylpropan-1-one
CID 23546132
1-benzylsulfonyl-2-(2-bromo-1,1,2,2-tetrafluoroethyl)aziridine
CID 177395353
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
(3aS,7aS)-1-cyclopropylsulfonyl-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155825960
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-benzylsulfonyl-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-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 155846831) is (3aR,6aS)-4-benzylsulfonyl-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-benzylsulfonyl-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-benzylsulfonyl-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)Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is JXOSAEGKRXZDFW-IDVLALEDSA-N. The full InChI is InChI=1S/C16H22N2O2S.C2HF3O2/c1-2-10-17-11-8-16-15(17)9-12-18(16)21(19,20)13-14-6-4-3-5-7-14;3-2(4,5)1(6)7/h2-7,15-16H,1,8-13H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?
(3aR,6aS)-4-benzylsulfonyl-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 420.45 g/mol, XLogP of 2.48, 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-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155846831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).