5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C18H28N2O2S — CID 126838127

IUPAC5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCC12CN(CCS(C)(=O)=O)CC1(C)CN(Cc1ccccc1)C2
InChIInChI=1S/C18H28N2O2S/c1-17-12-19(9-10-23(3,21)22)13-18(17,2)15-20(14-17)11-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKeyYZGWYHYLPVAQBY-UHFFFAOYSA-N
MW336.50 g/mol
LogP1.88
Rot. Bonds5

About 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 126838127) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID126838127
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCC12CN(CCS(C)(=O)=O)CC1(C)CN(Cc1ccccc1)C2
InChIInChI=1S/C18H28N2O2S/c1-17-12-19(9-10-23(3,21)22)13-18(17,2)15-20(14-17)11-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
InChIKeyYZGWYHYLPVAQBY-UHFFFAOYSA-N
XLogP1.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-3a-methyltetrahydrothieno[3,4-d][1,3]thiazole-2(3H)-thione 5,5-dioxide
CID 3119468
2-benzyl-5-methyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide
CID 51360547
(3aS,6aR)-4-cyclopropylsulfonyl-1-[(4-methylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 97459079
5-benzyl-3,4,5,6-tetrahydro-1H-thieno[3,4-c]pyrrole 2,2-dioxide
CID 15686550
N-benzyl-2,2-dimethyl-N-(2-methylsulfonylethyl)propan-1-amine
CID 56825682
(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
2-Benzylsulfonyl-7-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 155902728
2-benzyl-5-(trifluoromethylsulfonylmethyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
CID 118699152
2-Benzyl-5-(methylsulfonyl)octahydropyrrolo[3,4-c]pyrrole
CID 119103624
5-Benzyl-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrole 1,1-dioxide
CID 76048357
7-(4-Fluorobenzyl)-2-(propylsulfonyl)-2,7-diazaspiro[4.5]decane
CID 56896675

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 126838127) is 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is CC12CN(CCS(C)(=O)=O)CC1(C)CN(Cc1ccccc1)C2.
What is the InChIKey of 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is YZGWYHYLPVAQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-17-12-19(9-10-23(3,21)22)13-18(17,2)15-20(14-17)11-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3.
What are the key properties of 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 336.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3a,6a-dimethyl-2-(2-methylsulfonylethyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 126838127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).